1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride

C97H118ClN14O9+ — CID 167539627

IUPAC1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2cccc4cccc(C)c24)C3)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[CH+]CN3C)nc3c2CO[C@@H](c2cccc4cccc(C)c24)C3)[C@@H](C)C1.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCCC[C@@H]5C)c4CO3)c12
InChIInChI=1S/C32H39N5O3.C32H38N5O3.C30H38N4O2.C3H3ClO/c2*1-5-29(38)36-15-16-37(22(3)18-36)31-26-20-39-28(25-13-7-11-23-10-6-9-21(2)30(23)25)17-27(26)33-32(34-31)40-19-24-12-8-14-35(24)4;1-20-9-6-11-22-12-7-14-24(28(20)22)27-17-26-25(19-35-27)29(34-16-5-4-10-21(34)2)32-30(31-26)36-18-23-13-8-15-33(23)3;1-2-3(4)5/h5-7,9-11,13,22,24,28H,1,8,12,14-20H2,2-4H3;5-11,13,22,24,28H,1,12,14-20H2,2-4H3;6-7,9,11-12,14,21,23,27H,4-5,8,10,13,15-19H2,1-3H3;2H,1H2/q;+1;;/t22-,24-,28-;22-,24-,28+;21-,23-,27?;/m000./s1
InChIKeyAZSLWKMOMGPTPX-BNRYMDPBSA-N
MW1659.55 g/mol
LogP15.25
Rot. Bonds18

About 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride

1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride (PubChem CID 167539627) has the molecular formula C97H118ClN14O9+ and a molecular weight of 1659.55 g/mol. Its IUPAC name is 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride.

Molecular Properties

Compound Name1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride
PubChem CID167539627
Molecular FormulaC97H118ClN14O9+
Molecular Weight1659.55 g/mol
Exact Mass1657.89
IUPAC Name1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride
SMILESC=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2cccc4cccc(C)c24)C3)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[CH+]CN3C)nc3c2CO[C@@H](c2cccc4cccc(C)c24)C3)[C@@H](C)C1.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCCC[C@@H]5C)c4CO3)c12
InChIInChI=1S/C32H39N5O3.C32H38N5O3.C30H38N4O2.C3H3ClO/c2*1-5-29(38)36-15-16-37(22(3)18-36)31-26-20-39-28(25-13-7-11-23-10-6-9-21(2)30(23)25)17-27(26)33-32(34-31)40-19-24-12-8-14-35(24)4;1-20-9-6-11-22-12-7-14-24(28(20)22)27-17-26-25(19-35-27)29(34-16-5-4-10-21(34)2)32-30(31-26)36-18-23-13-8-15-33(23)3;1-2-3(4)5/h5-7,9-11,13,22,24,28H,1,8,12,14-20H2,2-4H3;5-11,13,22,24,28H,1,12,14-20H2,2-4H3;6-7,9,11-12,14,21,23,27H,4-5,8,10,13,15-19H2,1-3H3;2H,1H2/q;+1;;/t22-,24-,28-;22-,24-,28+;21-,23-,27?;/m000./s1
InChIKeyAZSLWKMOMGPTPX-BNRYMDPBSA-N
XLogP15.25
TPSA209.85 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds18
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001659.55
LogP ≤ 515.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride?
The IUPAC name of 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride (CID 167539627) is 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride.
What is the SMILES notation for 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride?
The canonical SMILES for 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@H](c2cccc4cccc(C)c24)C3)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(OC[C@@H]3C[CH+]CN3C)nc3c2CO[C@@H](c2cccc4cccc(C)c24)C3)[C@@H](C)C1.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCCC[C@@H]5C)c4CO3)c12.
What is the InChIKey of 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride?
The InChIKey is AZSLWKMOMGPTPX-BNRYMDPBSA-N. The full InChI is InChI=1S/C32H39N5O3.C32H38N5O3.C30H38N4O2.C3H3ClO/c2*1-5-29(38)36-15-16-37(22(3)18-36)31-26-20-39-28(25-13-7-11-23-10-6-9-21(2)30(23)25)17-27(26)33-32(34-31)40-19-24-12-8-14-35(24)4;1-20-9-6-11-22-12-7-14-24(28(20)22)27-17-26-25(19-35-27)29(34-16-5-4-10-21(34)2)32-30(31-26)36-18-23-13-8-15-33(23)3;1-2-3(4)5/h5-7,9-11,13,22,24,28H,1,8,12,14-20H2,2-4H3;5-11,13,22,24,28H,1,12,14-20H2,2-4H3;6-7,9,11-12,14,21,23,27H,4-5,8,10,13,15-19H2,1-3H3;2H,1H2/q;+1;;/t22-,24-,28-;22-,24-,28+;21-,23-,27?;/m000./s1.
What are the key properties of 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride?
1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride has a molecular weight of 1659.55 g/mol, XLogP of 15.25, 18 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-methyl-4-[(7S)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[(3S)-3-methyl-4-[(7R)-7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methyl-2,3,4,5-tetrahydropyrrol-4-ylium-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;7-(8-methylnaphthalen-1-yl)-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;prop-2-enoyl chloride is sourced from PubChem (CID 167539627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).