N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide

C29H27F6N7O2 — CID 163807019

About N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 163807019) has the molecular formula C29H27F6N7O2 and a molecular weight of 619.57 g/mol. Its IUPAC name is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
• PubChem CID: 163807019
• Molecular Formula: C29H27F6N7O2
• Molecular Weight: 619.57 g/mol
• Exact Mass: 619.21
• IUPAC Name: N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3c2NCN=C3N)C1
• InChI: InChI=1S/C29H27F6N7O2/c1-2-22(43)41-9-3-4-21(14-41)42-26-23(25(36)38-15-39-26)24(40-42)17-7-5-16(6-8-17)13-37-27(44)18-10-19(28(30,31)32)12-20(11-18)29(33,34)35/h2,5-8,10-12,21,39H,1,3-4,9,13-15H2,(H2,36,38)(H,37,44)/t21-/m1/s1
• InChIKey: RFTZLXSSUUDJLT-OAQYLSRUSA-N
• XLogP: 4.96
• TPSA: 117.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide?

The IUPAC name of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 163807019) is N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide?

The canonical SMILES for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(CNC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)cc3)c3c2NCN=C3N)C1.

What is the InChIKey of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide?

The InChIKey is RFTZLXSSUUDJLT-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H27F6N7O2/c1-2-22(43)41-9-3-4-21(14-41)42-26-23(25(36)38-15-39-26)24(40-42)17-7-5-16(6-8-17)13-37-27(44)18-10-19(28(30,31)32)12-20(11-18)29(33,34)35/h2,5-8,10-12,21,39H,1,3-4,9,13-15H2,(H2,36,38)(H,37,44)/t21-/m1/s1.

What are the key properties of N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide?

N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 619.57 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6,7-dihydropyrazolo[5,4-d]pyrimidin-3-yl]phenyl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 163807019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).