2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile

C35H39ClF3N9O2 — CID 138638302

IUPAC2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCN1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CN(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C35H39ClF3N9O2/c1-43-21-35(37,38)17-26(43)20-50-34-41-29-19-45(30-8-3-6-24-5-2-7-28(36)32(24)30)14-11-27(29)33(42-34)46-15-16-48(25(18-46)10-12-40)31(49)9-4-13-44-22-47(39)23-44/h2-9,25-26H,10-11,13-23H2,1H3/b9-4+/t25-,26-/m0/s1
InChIKeyQEIFJZRNOGNFQA-ULZHUMOBSA-N
MW710.21 g/mol
LogP4.47
Rot. Bonds9

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

2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 138638302) has the molecular formula C35H39ClF3N9O2 and a molecular weight of 710.21 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID138638302
Molecular FormulaC35H39ClF3N9O2
Molecular Weight710.21 g/mol
Exact Mass709.29
IUPAC Name2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCN1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CN(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2
InChIInChI=1S/C35H39ClF3N9O2/c1-43-21-35(37,38)17-26(43)20-50-34-41-29-19-45(30-8-3-6-24-5-2-7-28(36)32(24)30)14-11-27(29)33(42-34)46-15-16-48(25(18-46)10-12-40)31(49)9-4-13-44-22-47(39)23-44/h2-9,25-26H,10-11,13-23H2,1H3/b9-4+/t25-,26-/m0/s1
InChIKeyQEIFJZRNOGNFQA-ULZHUMOBSA-N
XLogP4.47
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500710.21
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-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-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile (CID 138638302) is 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is CN1CC(F)(F)C[C@H]1COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CN(F)C4)[C@@H](CC#N)C3)n1)CCN(c1cccc3cccc(Cl)c13)C2.
What is the InChIKey of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is QEIFJZRNOGNFQA-ULZHUMOBSA-N. The full InChI is InChI=1S/C35H39ClF3N9O2/c1-43-21-35(37,38)17-26(43)20-50-34-41-29-19-45(30-8-3-6-24-5-2-7-28(36)32(24)30)14-11-27(29)33(42-34)46-15-16-48(25(18-46)10-12-40)31(49)9-4-13-44-22-47(39)23-44/h2-9,25-26H,10-11,13-23H2,1H3/b9-4+/t25-,26-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 710.21 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-(3-fluoro-1,3-diazetidin-1-yl)but-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138638302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).