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

C29H33ClF3N7O3 — CID 134325784

IUPAC2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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(OC[C@@H]3C[C@@H](O)CN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C29H33ClF3N7O3/c1-3-25(42)40-12-11-39(14-18(40)7-9-34)27-21-8-10-38(24-6-4-5-22(30)26(24)29(31,32)33)16-23(21)35-28(36-27)43-17-19-13-20(41)15-37(19)2/h3-6,18-20,41H,1,7-8,10-17H2,2H3/t18?,19-,20+/m0/s1
InChIKeyVQKBUKQPDWJQNB-NRRUETGQSA-N
MW620.08 g/mol
LogP3.27
Rot. Bonds7

About 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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 134325784) has the molecular formula C29H33ClF3N7O3 and a molecular weight of 620.08 g/mol. Its IUPAC name is 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134325784
Molecular FormulaC29H33ClF3N7O3
Molecular Weight620.08 g/mol
Exact Mass619.23
IUPAC Name2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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(OC[C@@H]3C[C@@H](O)CN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C29H33ClF3N7O3/c1-3-25(42)40-12-11-39(14-18(40)7-9-34)27-21-8-10-38(24-6-4-5-22(30)26(24)29(31,32)33)16-23(21)35-28(36-27)43-17-19-13-20(41)15-37(19)2/h3-6,18-20,41H,1,7-8,10-17H2,2H3/t18?,19-,20+/m0/s1
InChIKeyVQKBUKQPDWJQNB-NRRUETGQSA-N
XLogP3.27
TPSA109.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.08
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-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-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134325784) is 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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(OC[C@@H]3C[C@@H](O)CN3C)nc3c2CCN(c2cccc(Cl)c2C(F)(F)F)C3)CC1CC#N.
What is the InChIKey of 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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 VQKBUKQPDWJQNB-NRRUETGQSA-N. The full InChI is InChI=1S/C29H33ClF3N7O3/c1-3-25(42)40-12-11-39(14-18(40)7-9-34)27-21-8-10-38(24-6-4-5-22(30)26(24)29(31,32)33)16-23(21)35-28(36-27)43-17-19-13-20(41)15-37(19)2/h3-6,18-20,41H,1,7-8,10-17H2,2H3/t18?,19-,20+/m0/s1.
What are the key properties of 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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 620.08 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[3-chloro-2-(trifluoromethyl)phenyl]-2-[[(2S,4R)-4-hydroxy-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 134325784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).