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

C30H38FN7O2 — CID 177358886

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

N-[3-[[[5-(cyclohexylamino)-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (PubChem CID 177358886) has the molecular formula C30H38FN7O2 and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[3-[[[5-(cyclohexylamino)-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-(cyclohexylamino)-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide
• PubChem CID: 177358886
• Molecular Formula: C30H38FN7O2
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.31
• IUPAC Name: N-[3-[[[5-(cyclohexylamino)-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(NC4CCCCC4)nc4c(C(C)C)cnn34)c2)C1
• InChI: InChI=1S/C30H38FN7O2/c1-4-25(39)37-14-13-21(18-37)30(40)35-23-12-8-9-20(15-23)16-32-29-26(31)27(34-22-10-6-5-7-11-22)36-28-24(19(2)3)17-33-38(28)29/h4,8-9,12,15,17,19,21-22,32H,1,5-7,10-11,13-14,16,18H2,2-3H3,(H,34,36)(H,35,40)
• InChIKey: ICNBYYKAAJZYTF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 103.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.32
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-[3-[[[5-(cyclohexylamino)-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-(cyclohexylamino)-6-fluoro-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-1-prop-2-enoylpyrrolidine-3-carboxamide (CID 177358886) is N-[3-[[[5-(cyclohexylamino)-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-(cyclohexylamino)-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-(cyclohexylamino)-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(NC4CCCCC4)nc4c(C(C)C)cnn34)c2)C1.

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

The InChIKey is ICNBYYKAAJZYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38FN7O2/c1-4-25(39)37-14-13-21(18-37)30(40)35-23-12-8-9-20(15-23)16-32-29-26(31)27(34-22-10-6-5-7-11-22)36-28-24(19(2)3)17-33-38(28)29/h4,8-9,12,15,17,19,21-22,32H,1,5-7,10-11,13-14,16,18H2,2-3H3,(H,34,36)(H,35,40).

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

N-[3-[[[5-(cyclohexylamino)-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 547.68 g/mol, XLogP of 5.32, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[[5-(cyclohexylamino)-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 177358886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).