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

C33H39FN10O2 — CID 167247549

About 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 167247549) has the molecular formula C33H39FN10O2 and a molecular weight of 626.74 g/mol. Its IUPAC name is 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 167247549
• Molecular Formula: C33H39FN10O2
• Molecular Weight: 626.74 g/mol
• Exact Mass: 626.32
• IUPAC Name: 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(Nc3cnn(C4CCN(C)CC4)c3)ncc2-c2ccc(Oc3nccc(C)n3)c(F)c2)C[C@H]1C
• InChI: InChI=1S/C33H39FN10O2/c1-6-30(45)42-18-23(4)43(19-22(42)3)31-27(24-7-8-29(28(34)15-24)46-33-35-12-9-21(2)38-33)17-36-32(40-31)39-25-16-37-44(20-25)26-10-13-41(5)14-11-26/h6-9,12,15-17,20,22-23,26H,1,10-11,13-14,18-19H2,2-5H3,(H,36,39,40)/t22-,23+/m1/s1
• InChIKey: GPUFUEWNMMAOPM-PKTZIBPZSA-N
• XLogP: 4.99
• TPSA: 117.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

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-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 167247549) is 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-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-methylpiperidin-4-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)CC4)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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is GPUFUEWNMMAOPM-PKTZIBPZSA-N. The full InChI is InChI=1S/C33H39FN10O2/c1-6-30(45)42-18-23(4)43(19-22(42)3)31-27(24-7-8-29(28(34)15-24)46-33-35-12-9-21(2)38-33)17-36-32(40-31)39-25-16-37-44(20-25)26-10-13-41(5)14-11-26/h6-9,12,15-17,20,22-23,26H,1,10-11,13-14,18-19H2,2-5H3,(H,36,39,40)/t22-,23+/m1/s1.

What are the key properties of 1-[(2R,5S)-4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[[1-(1-methylpiperidin-4-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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 626.74 g/mol, XLogP of 4.99, 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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 167247549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).