2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H38F3N7O3 — CID 134340370

IUPAC2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCCCN3C[C@@H]4OC[C@H]3[C@H]4C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C32H38F3N7O3/c1-3-29(43)42-15-14-41(17-22(42)9-11-36)30-23-10-13-40(26-8-5-4-7-24(26)32(33,34)35)18-25(23)37-31(38-30)44-16-6-12-39-19-28-21(2)27(39)20-45-28/h3-5,7-8,21-22,27-28H,1,6,9-10,12-20H2,2H3/t21-,22?,27+,28+/m1/s1
InChIKeyLUXZOZXNTBLNTN-LEKVFXAXSA-N
MW625.70 g/mol
LogP3.66
Rot. Bonds9

About 2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 134340370) has the molecular formula C32H38F3N7O3 and a molecular weight of 625.70 g/mol. Its IUPAC name is 2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134340370
Molecular FormulaC32H38F3N7O3
Molecular Weight625.70 g/mol
Exact Mass625.30
IUPAC Name2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OCCCN3C[C@@H]4OC[C@H]3[C@H]4C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C32H38F3N7O3/c1-3-29(43)42-15-14-41(17-22(42)9-11-36)30-23-10-13-40(26-8-5-4-7-24(26)32(33,34)35)18-25(23)37-31(38-30)44-16-6-12-39-19-28-21(2)27(39)20-45-28/h3-5,7-8,21-22,27-28H,1,6,9-10,12-20H2,2H3/t21-,22?,27+,28+/m1/s1
InChIKeyLUXZOZXNTBLNTN-LEKVFXAXSA-N
XLogP3.66
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500625.70
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-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-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-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-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134340370) is 2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-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-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-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-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OCCCN3C[C@@H]4OC[C@H]3[C@H]4C)nc3c2CCN(c2ccccc2C(F)(F)F)C3)CC1CC#N.
What is the InChIKey of 2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is LUXZOZXNTBLNTN-LEKVFXAXSA-N. The full InChI is InChI=1S/C32H38F3N7O3/c1-3-29(43)42-15-14-41(17-22(42)9-11-36)30-23-10-13-40(26-8-5-4-7-24(26)32(33,34)35)18-25(23)37-31(38-30)44-16-6-12-39-19-28-21(2)27(39)20-45-28/h3-5,7-8,21-22,27-28H,1,6,9-10,12-20H2,2H3/t21-,22?,27+,28+/m1/s1.
What are the key properties of 2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 625.70 g/mol, XLogP of 3.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-[(1R,4R,7R)-7-methyl-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-7-[2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 134340370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).