2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

C31H37F2N9O2 — CID 138611107

IUPAC2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H37F2N9O2/c1-18-11-26-25(13-35-38-26)28(19(18)2)40-8-6-24-27(16-40)36-31(44-17-23-12-21(33)14-39(23)4)37-29(24)41-9-10-42(30(43)20(3)32)22(15-41)5-7-34/h11,13,21-23H,3,5-6,8-10,12,14-17H2,1-2,4H3,(H,35,38)/t21-,22+,23+/m1/s1
InChIKeyXLQKYFKXNGWNGR-VJBWXMMDSA-N
MW605.69 g/mol
LogP3.37
Rot. Bonds7

About 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (PubChem CID 138611107) has the molecular formula C31H37F2N9O2 and a molecular weight of 605.69 g/mol. Its IUPAC name is 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
PubChem CID138611107
Molecular FormulaC31H37F2N9O2
Molecular Weight605.69 g/mol
Exact Mass605.30
IUPAC Name2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CC#N
InChIInChI=1S/C31H37F2N9O2/c1-18-11-26-25(13-35-38-26)28(19(18)2)40-8-6-24-27(16-40)36-31(44-17-23-12-21(33)14-39(23)4)37-29(24)41-9-10-42(30(43)20(3)32)22(15-41)5-7-34/h11,13,21-23H,3,5-6,8-10,12,14-17H2,1-2,4H3,(H,35,38)/t21-,22+,23+/m1/s1
InChIKeyXLQKYFKXNGWNGR-VJBWXMMDSA-N
XLogP3.37
TPSA117.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-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-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile (CID 138611107) is 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3C[C@@H](F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CC#N.
What is the InChIKey of 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
The InChIKey is XLQKYFKXNGWNGR-VJBWXMMDSA-N. The full InChI is InChI=1S/C31H37F2N9O2/c1-18-11-26-25(13-35-38-26)28(19(18)2)40-8-6-24-27(16-40)36-31(44-17-23-12-21(33)14-39(23)4)37-29(24)41-9-10-42(30(43)20(3)32)22(15-41)5-7-34/h11,13,21-23H,3,5-6,8-10,12,14-17H2,1-2,4H3,(H,35,38)/t21-,22+,23+/m1/s1.
What are the key properties of 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile?
2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile has a molecular weight of 605.69 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 138611107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).