2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile

C34H38F3N7O2 — CID 138610974

IUPAC2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H38F3N7O2/c1-23-6-3-7-24-8-4-10-29(31(23)24)42-17-13-27-28(21-42)39-33(46-22-26-9-5-16-41(26)2)40-32(27)43-18-19-44(25(20-43)12-15-38)30(45)11-14-34(35,36)37/h3-4,6-8,10-11,14,25-26H,5,9,12-13,16-22H2,1-2H3/b14-11+/t25-,26-/m0/s1
InChIKeyKNFQEJAKEBBRKO-KGUSFINOSA-N
MW633.72 g/mol
LogP5.02
Rot. Bonds7

About 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 138610974) has the molecular formula C34H38F3N7O2 and a molecular weight of 633.72 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID138610974
Molecular FormulaC34H38F3N7O2
Molecular Weight633.72 g/mol
Exact Mass633.30
IUPAC Name2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C4)C3)c12
InChIInChI=1S/C34H38F3N7O2/c1-23-6-3-7-24-8-4-10-29(31(23)24)42-17-13-27-28(21-42)39-33(46-22-26-9-5-16-41(26)2)40-32(27)43-18-19-44(25(20-43)12-15-38)30(45)11-14-34(35,36)37/h3-4,6-8,10-11,14,25-26H,5,9,12-13,16-22H2,1-2H3/b14-11+/t25-,26-/m0/s1
InChIKeyKNFQEJAKEBBRKO-KGUSFINOSA-N
XLogP5.02
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.72
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile (CID 138610974) is 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile is Cc1cccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)/C=C/C(F)(F)F)[C@@H](CC#N)C4)C3)c12.
What is the InChIKey of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is KNFQEJAKEBBRKO-KGUSFINOSA-N. The full InChI is InChI=1S/C34H38F3N7O2/c1-23-6-3-7-24-8-4-10-29(31(23)24)42-17-13-27-28(21-42)39-33(46-22-26-9-5-16-41(26)2)40-32(27)43-18-19-44(25(20-43)12-15-38)30(45)11-14-34(35,36)37/h3-4,6-8,10-11,14,25-26H,5,9,12-13,16-22H2,1-2H3/b14-11+/t25-,26-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 633.72 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4,4,4-trifluorobut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138610974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).