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-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H34ClF2N7O2 — CID 134325718

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-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
InChIInChI=1S/C32H34ClF2N7O2/c1-3-28(43)42-15-14-41(17-22(42)10-12-36)30-24-11-13-40(27-9-5-7-21-6-4-8-25(33)29(21)27)18-26(24)37-31(38-30)44-19-23-16-32(34,35)20-39(23)2/h3-9,22-23H,1,10-11,13-20H2,2H3
InChIKeyBKXZSLQUZHQABJ-UHFFFAOYSA-N
MW622.12 g/mol
LogP4.68
Rot. Bonds7

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-prop-2-enoylpiperazin-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-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134325718) has the molecular formula C32H34ClF2N7O2 and a molecular weight of 622.12 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-prop-2-enoylpiperazin-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-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134325718
Molecular FormulaC32H34ClF2N7O2
Molecular Weight622.12 g/mol
Exact Mass621.24
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-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCC3CC(F)(F)CN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
InChIInChI=1S/C32H34ClF2N7O2/c1-3-28(43)42-15-14-41(17-22(42)10-12-36)30-24-11-13-40(27-9-5-7-21-6-4-8-25(33)29(21)27)18-26(24)37-31(38-30)44-19-23-16-32(34,35)20-39(23)2/h3-9,22-23H,1,10-11,13-20H2,2H3
InChIKeyBKXZSLQUZHQABJ-UHFFFAOYSA-N
XLogP4.68
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.12
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-prop-2-enoylpiperazin-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-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134325718) 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-prop-2-enoylpiperazin-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-prop-2-enoylpiperazin-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-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=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-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is BKXZSLQUZHQABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF2N7O2/c1-3-28(43)42-15-14-41(17-22(42)10-12-36)30-24-11-13-40(27-9-5-7-21-6-4-8-25(33)29(21)27)18-26(24)37-31(38-30)44-19-23-16-32(34,35)20-39(23)2/h3-9,22-23H,1,10-11,13-20H2,2H3.
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-prop-2-enoylpiperazin-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-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 622.12 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 8 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-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134325718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).