N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide

C33H39FN8O2 — CID 170599227

About N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide

N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide (PubChem CID 170599227) has the molecular formula C33H39FN8O2 and a molecular weight of 598.73 g/mol. Its IUPAC name is N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide.

Molecular Properties

• Compound Name: N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide
• PubChem CID: 170599227
• Molecular Formula: C33H39FN8O2
• Molecular Weight: 598.73 g/mol
• Exact Mass: 598.32
• IUPAC Name: N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide
• SMILES: C=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3cc(N[C@H]4CCC(C)(C)NC4)nc4c(C(C)C)cnn34)c2)c1
• InChI: InChI=1S/C33H39FN8O2/c1-20(2)27-19-37-42-29(16-28(41-30(27)42)38-26-12-13-33(4,5)36-18-26)35-17-22-8-6-10-24(14-22)40-32(44)23-9-7-11-25(15-23)39-31(43)21(3)34/h6-11,14-16,19-20,26,35-36H,3,12-13,17-18H2,1-2,4-5H3,(H,38,41)(H,39,43)(H,40,44)/t26-/m0/s1
• InChIKey: HCYPZWBJKXSXDD-SANMLTNESA-N
• XLogP: 6.08
• TPSA: 124.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.73
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide?

The IUPAC name of N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide (CID 170599227) is N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide.

What is the SMILES notation for N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide?

The canonical SMILES for N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide is C=C(F)C(=O)Nc1cccc(C(=O)Nc2cccc(CNc3cc(N[C@H]4CCC(C)(C)NC4)nc4c(C(C)C)cnn34)c2)c1.

What is the InChIKey of N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide?

The InChIKey is HCYPZWBJKXSXDD-SANMLTNESA-N. The full InChI is InChI=1S/C33H39FN8O2/c1-20(2)27-19-37-42-29(16-28(41-30(27)42)38-26-12-13-33(4,5)36-18-26)35-17-22-8-6-10-24(14-22)40-32(44)23-9-7-11-25(15-23)39-31(43)21(3)34/h6-11,14-16,19-20,26,35-36H,3,12-13,17-18H2,1-2,4-5H3,(H,38,41)(H,39,43)(H,40,44)/t26-/m0/s1.

What are the key properties of N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide?

N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide has a molecular weight of 598.73 g/mol, XLogP of 6.08, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide is sourced from PubChem (CID 170599227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).