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

C34H41ClF3N7O2 — CID 155794402

IUPAC2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC3(CC4CCCN4C)CCCC3)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H41ClF3N7O2/c1-3-29(46)45-19-18-44(21-24(45)11-15-39)31-25-12-17-43(28-10-6-9-26(35)30(28)34(36,37)38)22-27(25)40-32(41-31)47-33(13-4-5-14-33)20-23-8-7-16-42(23)2/h3,6,9-10,23-24H,1,4-5,7-8,11-14,16-22H2,2H3/t23?,24-/m0/s1
InChIKeyMPWAJGFGMQJHRS-CGAIIQECSA-N
MW672.20 g/mol
LogP6.00
Rot. Bonds8

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

2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (PubChem CID 155794402) has the molecular formula C34H41ClF3N7O2 and a molecular weight of 672.20 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID155794402
Molecular FormulaC34H41ClF3N7O2
Molecular Weight672.20 g/mol
Exact Mass671.30
IUPAC Name2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
SMILESC=CC(=O)N1CCN(c2nc(OC3(CC4CCCN4C)CCCC3)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N
InChIInChI=1S/C34H41ClF3N7O2/c1-3-29(46)45-19-18-44(21-24(45)11-15-39)31-25-12-17-43(28-10-6-9-26(35)30(28)34(36,37)38)22-27(25)40-32(41-31)47-33(13-4-5-14-33)20-23-8-7-16-42(23)2/h3,6,9-10,23-24H,1,4-5,7-8,11-14,16-22H2,2H3/t23?,24-/m0/s1
InChIKeyMPWAJGFGMQJHRS-CGAIIQECSA-N
XLogP6.00
TPSA88.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.20
LogP ≤ 56.00
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-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-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-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-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-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 155794402) is 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-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-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-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-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is C=CC(=O)N1CCN(c2nc(OC3(CC4CCCN4C)CCCC3)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
The InChIKey is MPWAJGFGMQJHRS-CGAIIQECSA-N. The full InChI is InChI=1S/C34H41ClF3N7O2/c1-3-29(46)45-19-18-44(21-24(45)11-15-39)31-25-12-17-43(28-10-6-9-26(35)30(28)34(36,37)38)22-27(25)40-32(41-31)47-33(13-4-5-14-33)20-23-8-7-16-42(23)2/h3,6,9-10,23-24H,1,4-5,7-8,11-14,16-22H2,2H3/t23?,24-/m0/s1.
What are the key properties of 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile has a molecular weight of 672.20 g/mol, XLogP of 6.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[1-[(1-methylpyrrolidin-2-yl)methyl]cyclopentyl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile is sourced from PubChem (CID 155794402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).