1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

C31H40F3N9O2 — CID 142595386

IUPAC1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CNC
InChIInChI=1S/C31H40F3N9O2/c1-18-10-25-24(13-36-39-25)27(19(18)2)41-7-6-23-26(15-41)37-30(45-16-21-11-31(33,34)17-40(21)5)38-28(23)42-8-9-43(29(44)20(3)32)22(14-42)12-35-4/h10,13,21-22,35H,3,6-9,11-12,14-17H2,1-2,4-5H3,(H,36,39)/t21-,22-/m0/s1
InChIKeyXYYUQGNXTNPABK-VXKWHMMOSA-N
MW627.72 g/mol
LogP2.97
Rot. Bonds8

About 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one

1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 142595386) has the molecular formula C31H40F3N9O2 and a molecular weight of 627.72 g/mol. Its IUPAC name is 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID142595386
Molecular FormulaC31H40F3N9O2
Molecular Weight627.72 g/mol
Exact Mass627.33
IUPAC Name1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CNC
InChIInChI=1S/C31H40F3N9O2/c1-18-10-25-24(13-36-39-25)27(19(18)2)41-7-6-23-26(15-41)37-30(45-16-21-11-31(33,34)17-40(21)5)38-28(23)42-8-9-43(29(44)20(3)32)22(14-42)12-35-4/h10,13,21-22,35H,3,6-9,11-12,14-17H2,1-2,4-5H3,(H,36,39)/t21-,22-/m0/s1
InChIKeyXYYUQGNXTNPABK-VXKWHMMOSA-N
XLogP2.97
TPSA105.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

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Related Compounds

CID 132145681
CID 132145681
1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134326381
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388519
1-[4-[(6R,7R)-6-methyl-7-(5-methyl-1H-indazol-4-yl)-2-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388599
1-[4-[(6R,7R)-2-[3-(dimethylamino)propoxy]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388605
(3R)-4-[2-(1H-indol-4-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]-3-methylmorpholine
CID 168280194
1-[4-[7-(5-methyl-1H-indazol-4-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 132145556
1-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-(5-propan-2-yl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 134325886
1-[(3S)-3-methyl-4-[7-(5-methyl-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 139388529
US9624228, Example 276
CID 137101129
US11453683, Example 257
CID 156124865
US11453683, Example 249
CID 156124900

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one (CID 142595386) is 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(F)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)C[C@@H]1CNC.
What is the InChIKey of 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is XYYUQGNXTNPABK-VXKWHMMOSA-N. The full InChI is InChI=1S/C31H40F3N9O2/c1-18-10-25-24(13-36-39-25)27(19(18)2)41-7-6-23-26(15-41)37-30(45-16-21-11-31(33,34)17-40(21)5)38-28(23)42-8-9-43(29(44)20(3)32)22(14-42)12-35-4/h10,13,21-22,35H,3,6-9,11-12,14-17H2,1-2,4-5H3,(H,36,39)/t21-,22-/m0/s1.
What are the key properties of 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one?
1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 627.72 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-7-(5,6-dimethyl-1H-indazol-4-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(methylaminomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 142595386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).