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

C32H37FN10O2 — CID 167247535

IUPAC1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Nc3cnn(C4CCN(C)C4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C
InChIInChI=1S/C32H37FN10O2/c1-6-29(44)41-16-22(4)42(17-21(41)3)30-26(23-7-8-28(27(33)13-23)45-32-34-11-9-20(2)37-32)15-35-31(39-30)38-24-14-36-43(18-24)25-10-12-40(5)19-25/h6-9,11,13-15,18,21-22,25H,1,10,12,16-17,19H2,2-5H3,(H,35,38,39)/t21-,22+,25?/m1/s1
InChIKeyDUCGZYMOGJNCDL-RTIVMORXSA-N
MW612.71 g/mol
LogP4.60
Rot. Bonds8

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

1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167247535) has the molecular formula C32H37FN10O2 and a molecular weight of 612.71 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
PubChem CID167247535
Molecular FormulaC32H37FN10O2
Molecular Weight612.71 g/mol
Exact Mass612.31
IUPAC Name1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@H](C)N(c2nc(Nc3cnn(C4CCN(C)C4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C
InChIInChI=1S/C32H37FN10O2/c1-6-29(44)41-16-22(4)42(17-21(41)3)30-26(23-7-8-28(27(33)13-23)45-32-34-11-9-20(2)37-32)15-35-31(39-30)38-24-14-36-43(18-24)25-10-12-40(5)19-25/h6-9,11,13-15,18,21-22,25H,1,10,12,16-17,19H2,2-5H3,(H,35,38,39)/t21-,22+,25?/m1/s1
InChIKeyDUCGZYMOGJNCDL-RTIVMORXSA-N
XLogP4.60
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.71
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 167247535) is 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1C[C@H](C)N(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,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is DUCGZYMOGJNCDL-RTIVMORXSA-N. The full InChI is InChI=1S/C32H37FN10O2/c1-6-29(44)41-16-22(4)42(17-21(41)3)30-26(23-7-8-28(27(33)13-23)45-32-34-11-9-20(2)37-32)15-35-31(39-30)38-24-14-36-43(18-24)25-10-12-40(5)19-25/h6-9,11,13-15,18,21-22,25H,1,10,12,16-17,19H2,2-5H3,(H,35,38,39)/t21-,22+,25?/m1/s1.
What are the key properties of 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?
1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 612.71 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167247535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).