2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

C32H40F3N7O2 — CID 155794146

IUPAC2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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(OCC3CCCC3N(C)C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H40F3N7O2/c1-5-28(43)42-17-16-41(18-23(42)12-14-36)30-24-13-15-40(27-11-6-8-21(2)29(27)32(33,34)35)19-25(24)37-31(38-30)44-20-22-9-7-10-26(22)39(3)4/h5-6,8,11,22-23,26H,1,7,9-10,12-13,15-20H2,2-4H3/t22?,23-,26?/m0/s1
InChIKeyKXQHVZNWYNNWOG-SBRHDKPSSA-N
MW611.71 g/mol
LogP4.59
Rot. Bonds8

About 2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile

2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155794146) has the molecular formula C32H40F3N7O2 and a molecular weight of 611.71 g/mol. Its IUPAC name is 2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID155794146
Molecular FormulaC32H40F3N7O2
Molecular Weight611.71 g/mol
Exact Mass611.32
IUPAC Name2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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(OCC3CCCC3N(C)C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C32H40F3N7O2/c1-5-28(43)42-17-16-41(18-23(42)12-14-36)30-24-13-15-40(27-11-6-8-21(2)29(27)32(33,34)35)19-25(24)37-31(38-30)44-20-22-9-7-10-26(22)39(3)4/h5-6,8,11,22-23,26H,1,7,9-10,12-13,15-20H2,2-4H3/t22?,23-,26?/m0/s1
InChIKeyKXQHVZNWYNNWOG-SBRHDKPSSA-N
XLogP4.59
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.71
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155794146) is 2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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(OCC3CCCC3N(C)C)nc3c2CCN(c2cccc(C)c2C(F)(F)F)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is KXQHVZNWYNNWOG-SBRHDKPSSA-N. The full InChI is InChI=1S/C32H40F3N7O2/c1-5-28(43)42-17-16-41(18-23(42)12-14-36)30-24-13-15-40(27-11-6-8-21(2)29(27)32(33,34)35)19-25(24)37-31(38-30)44-20-22-9-7-10-26(22)39(3)4/h5-6,8,11,22-23,26H,1,7,9-10,12-13,15-20H2,2-4H3/t22?,23-,26?/m0/s1.
What are the key properties of 2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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 611.71 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-[[2-(dimethylamino)cyclopentyl]methoxy]-7-[3-methyl-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 155794146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).