2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

C36H35F4N9O2 — CID 176509911

IUPAC2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccccc5C(F)F)ncc34)C[C@@H]2CC#N)n1
InChIInChI=1S/C36H35F4N9O2/c1-22-42-13-10-24(44-22)7-8-29(50)49-16-15-47(20-25(49)9-12-41)34-28-18-43-31(26-5-2-3-6-27(26)33(39)40)30(38)32(28)45-35(46-34)51-21-36-11-4-14-48(36)19-23(37)17-36/h2-3,5-8,10,13,18,23,25,33H,4,9,11,14-17,19-21H2,1H3/b8-7+/t23-,25+,36+/m1/s1
InChIKeyPIZWBJIAWNSIIW-KGHNGLFRSA-N
MW701.73 g/mol
LogP5.47
Rot. Bonds9

About 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (PubChem CID 176509911) has the molecular formula C36H35F4N9O2 and a molecular weight of 701.73 g/mol. Its IUPAC name is 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
PubChem CID176509911
Molecular FormulaC36H35F4N9O2
Molecular Weight701.73 g/mol
Exact Mass701.28
IUPAC Name2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile
SMILESCc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccccc5C(F)F)ncc34)C[C@@H]2CC#N)n1
InChIInChI=1S/C36H35F4N9O2/c1-22-42-13-10-24(44-22)7-8-29(50)49-16-15-47(20-25(49)9-12-41)34-28-18-43-31(26-5-2-3-6-27(26)33(39)40)30(38)32(28)45-35(46-34)51-21-36-11-4-14-48(36)19-23(37)17-36/h2-3,5-8,10,13,18,23,25,33H,4,9,11,14-17,19-21H2,1H3/b8-7+/t23-,25+,36+/m1/s1
InChIKeyPIZWBJIAWNSIIW-KGHNGLFRSA-N
XLogP5.47
TPSA124.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.73
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile (CID 176509911) is 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is Cc1nccc(/C=C/C(=O)N2CCN(c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc4c(F)c(-c5ccccc5C(F)F)ncc34)C[C@@H]2CC#N)n1.
What is the InChIKey of 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
The InChIKey is PIZWBJIAWNSIIW-KGHNGLFRSA-N. The full InChI is InChI=1S/C36H35F4N9O2/c1-22-42-13-10-24(44-22)7-8-29(50)49-16-15-47(20-25(49)9-12-41)34-28-18-43-31(26-5-2-3-6-27(26)33(39)40)30(38)32(28)45-35(46-34)51-21-36-11-4-14-48(36)19-23(37)17-36/h2-3,5-8,10,13,18,23,25,33H,4,9,11,14-17,19-21H2,1H3/b8-7+/t23-,25+,36+/m1/s1.
What are the key properties of 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile has a molecular weight of 701.73 g/mol, XLogP of 5.47, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-[2-(difluoromethyl)phenyl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-1-[(E)-3-(2-methylpyrimidin-4-yl)prop-2-enoyl]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176509911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).