N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

C30H39FN8O2 — CID 177358829

About N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide

N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 177358829) has the molecular formula C30H39FN8O2 and a molecular weight of 562.69 g/mol. Its IUPAC name is N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 177358829
• Molecular Formula: C30H39FN8O2
• Molecular Weight: 562.69 g/mol
• Exact Mass: 562.32
• IUPAC Name: N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3c(F)c(NC4CCCC(N)C4)nc4c(C(C)C)cnn34)c2)C1
• InChI: InChI=1S/C30H39FN8O2/c1-4-25(40)38-12-11-20(17-38)30(41)36-22-9-5-7-19(13-22)15-33-29-26(31)27(35-23-10-6-8-21(32)14-23)37-28-24(18(2)3)16-34-39(28)29/h4-5,7,9,13,16,18,20-21,23,33H,1,6,8,10-12,14-15,17,32H2,2-3H3,(H,35,37)(H,36,41)
• InChIKey: QUIUZBSLJHIOCC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 129.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.69
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
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-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The IUPAC name of N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 177358829) is N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The canonical SMILES for N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is C=CC(=O)N1CCC(C(=O)Nc2cccc(CNc3c(F)c(NC4CCCC(N)C4)nc4c(C(C)C)cnn34)c2)C1.

What is the InChIKey of N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

The InChIKey is QUIUZBSLJHIOCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN8O2/c1-4-25(40)38-12-11-20(17-38)30(41)36-22-9-5-7-19(13-22)15-33-29-26(31)27(35-23-10-6-8-21(32)14-23)37-28-24(18(2)3)16-34-39(28)29/h4-5,7,9,13,16,18,20-21,23,33H,1,6,8,10-12,14-15,17,32H2,2-3H3,(H,35,37)(H,36,41).

What are the key properties of N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide?

N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide has a molecular weight of 562.69 g/mol, XLogP of 4.26, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-[(3-aminocyclohexyl)amino]-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 177358829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).