N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide

C31H36N8O3 — CID 122190504

About N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide (PubChem CID 122190504) has the molecular formula C31H36N8O3 and a molecular weight of 568.68 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide.

Molecular Properties

• Compound Name: N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide
• PubChem CID: 122190504
• Molecular Formula: C31H36N8O3
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide
• SMILES: O=C(CCCCCC(=O)N1CCC[C@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
• InChI: InChI=1S/C31H36N8O3/c40-29(11-2-1-3-12-30(41)39-17-5-9-25(39)26-10-6-18-42-26)33-22-7-4-8-23(19-22)34-31-32-16-15-27(36-31)35-28-20-24(37-38-28)21-13-14-21/h4,6-8,10,15-16,18-21,25H,1-3,5,9,11-14,17H2,(H,33,40)(H3,32,34,35,36,37,38)/t25-/m0/s1
• InChIKey: DMXWTHVOLSODIU-VWLOTQADSA-N
• XLogP: 6.41
• TPSA: 141.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide?

The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide (CID 122190504) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide.

What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide?

The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide is O=C(CCCCCC(=O)N1CCC[C@H]1c1ccco1)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1.

What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide?

The InChIKey is DMXWTHVOLSODIU-VWLOTQADSA-N. The full InChI is InChI=1S/C31H36N8O3/c40-29(11-2-1-3-12-30(41)39-17-5-9-25(39)26-10-6-18-42-26)33-22-7-4-8-23(19-22)34-31-32-16-15-27(36-31)35-28-20-24(37-38-28)21-13-14-21/h4,6-8,10,15-16,18-21,25H,1-3,5,9,11-14,17H2,(H,33,40)(H3,32,34,35,36,37,38)/t25-/m0/s1.

What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide?

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide has a molecular weight of 568.68 g/mol, XLogP of 6.41, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-7-[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-7-oxoheptanamide is sourced from PubChem (CID 122190504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).