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

C34H38ClF2N7O3 — CID 138611488

IUPAC2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCOC/C=C/C(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
InChIInChI=1S/C34H38ClF2N7O3/c1-41-22-34(36,37)18-25(41)21-47-33-39-28-20-42(29-9-4-7-23-6-3-8-27(35)31(23)29)14-12-26(28)32(40-33)43-15-16-44(24(19-43)11-13-38)30(45)10-5-17-46-2/h3-10,24-25H,11-12,14-22H2,1-2H3/b10-5+
InChIKeyRMHDQBWXTTVXDY-BJMVGYQFSA-N
MW666.17 g/mol
LogP4.70
Rot. Bonds9

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

2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 138611488) has the molecular formula C34H38ClF2N7O3 and a molecular weight of 666.17 g/mol. Its IUPAC name is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID138611488
Molecular FormulaC34H38ClF2N7O3
Molecular Weight666.17 g/mol
Exact Mass665.27
IUPAC Name2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCOC/C=C/C(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
InChIInChI=1S/C34H38ClF2N7O3/c1-41-22-34(36,37)18-25(41)21-47-33-39-28-20-42(29-9-4-7-23-6-3-8-27(35)31(23)29)14-12-26(28)32(40-33)43-15-16-44(24(19-43)11-13-38)30(45)10-5-17-46-2/h3-10,24-25H,11-12,14-22H2,1-2H3/b10-5+
InChIKeyRMHDQBWXTTVXDY-BJMVGYQFSA-N
XLogP4.70
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.17
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile (CID 138611488) is 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is COC/C=C/C(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.
What is the InChIKey of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is RMHDQBWXTTVXDY-BJMVGYQFSA-N. The full InChI is InChI=1S/C34H38ClF2N7O3/c1-41-22-34(36,37)18-25(41)21-47-33-39-28-20-42(29-9-4-7-23-6-3-8-27(35)31(23)29)14-12-26(28)32(40-33)43-15-16-44(24(19-43)11-13-38)30(45)10-5-17-46-2/h3-10,24-25H,11-12,14-22H2,1-2H3/b10-5+.
What are the key properties of 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile?
2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 666.17 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(8-chloronaphthalen-1-yl)-2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-[(E)-4-methoxybut-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).