2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C33H37F2N7O2 — CID 134325617

IUPAC2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-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(C)c24)C3)CC1CC#N
InChIInChI=1S/C33H37F2N7O2/c1-4-29(43)42-16-15-41(18-24(42)11-13-36)31-26-12-14-40(28-10-6-9-23-8-5-7-22(2)30(23)28)19-27(26)37-32(38-31)44-20-25-17-33(34,35)21-39(25)3/h4-10,24-25H,1,11-12,14-21H2,2-3H3
InChIKeyVUGOGQJVIOPSGR-UHFFFAOYSA-N
MW601.70 g/mol
LogP4.34
Rot. Bonds7

About 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134325617) has the molecular formula C33H37F2N7O2 and a molecular weight of 601.70 g/mol. Its IUPAC name is 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134325617
Molecular FormulaC33H37F2N7O2
Molecular Weight601.70 g/mol
Exact Mass601.30
IUPAC Name2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-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(C)c24)C3)CC1CC#N
InChIInChI=1S/C33H37F2N7O2/c1-4-29(43)42-16-15-41(18-24(42)11-13-36)31-26-12-14-40(28-10-6-9-23-8-5-7-22(2)30(23)28)19-27(26)37-32(38-31)44-20-25-17-33(34,35)21-39(25)3/h4-10,24-25H,1,11-12,14-21H2,2-3H3
InChIKeyVUGOGQJVIOPSGR-UHFFFAOYSA-N
XLogP4.34
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.70
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134325617) is 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-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-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-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(C)c24)C3)CC1CC#N.
What is the InChIKey of 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is VUGOGQJVIOPSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F2N7O2/c1-4-29(43)42-16-15-41(18-24(42)11-13-36)31-26-12-14-40(28-10-6-9-23-8-5-7-22(2)30(23)28)19-27(26)37-32(38-31)44-20-25-17-33(34,35)21-39(25)3/h4-10,24-25H,1,11-12,14-21H2,2-3H3.
What are the key properties of 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 601.70 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4,4-difluoro-1-methylpyrrolidin-2-yl)methoxy]-7-(8-methylnaphthalen-1-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134325617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).