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

C29H33F4N7O3 — CID 134325654

IUPAC2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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(OCC3CCCN3C)nc3c2CCN(c2cc(F)ccc2OC(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C29H33F4N7O3/c1-3-26(41)40-14-13-39(16-20(40)8-10-34)27-22-9-12-38(24-15-19(30)6-7-25(24)43-29(31,32)33)17-23(22)35-28(36-27)42-18-21-5-4-11-37(21)2/h3,6-7,15,20-21H,1,4-5,8-9,11-14,16-18H2,2H3
InChIKeyUJBZAGVMPYALBO-UHFFFAOYSA-N
MW603.62 g/mol
LogP3.67
Rot. Bonds8

About 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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 134325654) has the molecular formula C29H33F4N7O3 and a molecular weight of 603.62 g/mol. Its IUPAC name is 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile
PubChem CID134325654
Molecular FormulaC29H33F4N7O3
Molecular Weight603.62 g/mol
Exact Mass603.26
IUPAC Name2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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(OCC3CCCN3C)nc3c2CCN(c2cc(F)ccc2OC(F)(F)F)C3)CC1CC#N
InChIInChI=1S/C29H33F4N7O3/c1-3-26(41)40-14-13-39(16-20(40)8-10-34)27-22-9-12-38(24-15-19(30)6-7-25(24)43-29(31,32)33)17-23(22)35-28(36-27)42-18-21-5-4-11-37(21)2/h3,6-7,15,20-21H,1,4-5,8-9,11-14,16-18H2,2H3
InChIKeyUJBZAGVMPYALBO-UHFFFAOYSA-N
XLogP3.67
TPSA98.06 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.62
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(1-methylpyrrolidin-2-yl)methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile (CID 134325654) is 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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(OCC3CCCN3C)nc3c2CCN(c2cc(F)ccc2OC(F)(F)F)C3)CC1CC#N.
What is the InChIKey of 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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 UJBZAGVMPYALBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N7O3/c1-3-26(41)40-14-13-39(16-20(40)8-10-34)27-22-9-12-38(24-15-19(30)6-7-25(24)43-29(31,32)33)17-23(22)35-28(36-27)42-18-21-5-4-11-37(21)2/h3,6-7,15,20-21H,1,4-5,8-9,11-14,16-18H2,2H3.
What are the key properties of 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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 603.62 g/mol, XLogP of 3.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-[5-fluoro-2-(trifluoromethoxy)phenyl]-2-[(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 134325654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).