1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

C32H42ClFN6O2 — CID 156843474

IUPAC1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCCc4cccc(Cl)c42)C3)C[C@@H]1CCC
InChIInChI=1S/C32H42ClFN6O2/c1-4-8-23-17-38(15-16-40(23)31(41)21(2)34)30-25-18-39(28-13-6-10-22-9-5-12-26(33)29(22)28)19-27(25)35-32(36-30)42-20-24-11-7-14-37(24)3/h5,9,12,23-24,28H,2,4,6-8,10-11,13-20H2,1,3H3/t23-,24-,28?/m0/s1
InChIKeyDYNAYCOSRQDDMU-IYXIMRLASA-N
MW597.18 g/mol
LogP5.30
Rot. Bonds8

About 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 156843474) has the molecular formula C32H42ClFN6O2 and a molecular weight of 597.18 g/mol. Its IUPAC name is 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID156843474
Molecular FormulaC32H42ClFN6O2
Molecular Weight597.18 g/mol
Exact Mass596.30
IUPAC Name1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCCc4cccc(Cl)c42)C3)C[C@@H]1CCC
InChIInChI=1S/C32H42ClFN6O2/c1-4-8-23-17-38(15-16-40(23)31(41)21(2)34)30-25-18-39(28-13-6-10-22-9-5-12-26(33)29(22)28)19-27(25)35-32(36-30)42-20-24-11-7-14-37(24)3/h5,9,12,23-24,28H,2,4,6-8,10-11,13-20H2,1,3H3/t23-,24-,28?/m0/s1
InChIKeyDYNAYCOSRQDDMU-IYXIMRLASA-N
XLogP5.30
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.18
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

Adagrasib
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2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-fluorobut-2-enoyl]piperazin-2-yl]acetonitrile
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2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carbonyl]-4-methylpent-2-enenitrile
CID 168287987
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carbonyl]but-2-enenitrile
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2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carbonyl]pent-2-enenitrile
CID 168297782
{(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-yl]-1-[(2S)-2-fluoropropanoyl]piperazin-2-yl}acetonitrile
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2-[(2S)-1-acetyl-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 162640682

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 156843474) is 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CN(C2CCCc4cccc(Cl)c42)C3)C[C@@H]1CCC.
What is the InChIKey of 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is DYNAYCOSRQDDMU-IYXIMRLASA-N. The full InChI is InChI=1S/C32H42ClFN6O2/c1-4-8-23-17-38(15-16-40(23)31(41)21(2)34)30-25-18-39(28-13-6-10-22-9-5-12-26(33)29(22)28)19-27(25)35-32(36-30)42-20-24-11-7-14-37(24)3/h5,9,12,23-24,28H,2,4,6-8,10-11,13-20H2,1,3H3/t23-,24-,28?/m0/s1.
What are the key properties of 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 597.18 g/mol, XLogP of 5.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[6-(8-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-propylpiperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 156843474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).