1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

C31H35FN10O2 — CID 167247531

IUPAC1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Nc3cnn(C4CCN(C)C4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C
InChIInChI=1S/C31H35FN10O2/c1-5-28(43)41-13-12-40(17-21(41)3)29-25(22-6-7-27(26(32)14-22)44-31-33-10-8-20(2)36-31)16-34-30(38-29)37-23-15-35-42(18-23)24-9-11-39(4)19-24/h5-8,10,14-16,18,21,24H,1,9,11-13,17,19H2,2-4H3,(H,34,37,38)/t21-,24?/m1/s1
InChIKeyCXIGWGDHDMKMRL-CILPGNKCSA-N
MW598.69 g/mol
LogP4.21
Rot. Bonds8

About 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one

1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167247531) has the molecular formula C31H35FN10O2 and a molecular weight of 598.69 g/mol. Its IUPAC name is 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
PubChem CID167247531
Molecular FormulaC31H35FN10O2
Molecular Weight598.69 g/mol
Exact Mass598.29
IUPAC Name1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN(c2nc(Nc3cnn(C4CCN(C)C4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C
InChIInChI=1S/C31H35FN10O2/c1-5-28(43)41-13-12-40(17-21(41)3)29-25(22-6-7-27(26(32)14-22)44-31-33-10-8-20(2)36-31)16-34-30(38-29)37-23-15-35-42(18-23)24-9-11-39(4)19-24/h5-8,10,14-16,18,21,24H,1,9,11-13,17,19H2,2-4H3,(H,34,37,38)/t21-,24?/m1/s1
InChIKeyCXIGWGDHDMKMRL-CILPGNKCSA-N
XLogP4.21
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.69
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one (CID 167247531) is 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN(c2nc(Nc3cnn(C4CCN(C)C4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C.
What is the InChIKey of 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is CXIGWGDHDMKMRL-CILPGNKCSA-N. The full InChI is InChI=1S/C31H35FN10O2/c1-5-28(43)41-13-12-40(17-21(41)3)29-25(22-6-7-27(26(32)14-22)44-31-33-10-8-20(2)36-31)16-34-30(38-29)37-23-15-35-42(18-23)24-9-11-39(4)19-24/h5-8,10,14-16,18,21,24H,1,9,11-13,17,19H2,2-4H3,(H,34,37,38)/t21-,24?/m1/s1.
What are the key properties of 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 598.69 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2-methylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167247531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).