N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

C36H38N10O3 — CID 58441729

About N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide

N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (PubChem CID 58441729) has the molecular formula C36H38N10O3 and a molecular weight of 658.77 g/mol. Its IUPAC name is N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
• PubChem CID: 58441729
• Molecular Formula: C36H38N10O3
• Molecular Weight: 658.77 g/mol
• Exact Mass: 658.31
• IUPAC Name: N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc(NC(=O)Nc6ccncc6)cc5)nc43)CC2)cc1
• InChI: InChI=1S/C36H38N10O3/c1-2-32(47)39-27-7-3-25(4-8-27)24-44-17-13-30(14-18-44)46-35-31(23-38-46)34(45-19-21-49-22-20-45)42-33(43-35)26-5-9-28(10-6-26)40-36(48)41-29-11-15-37-16-12-29/h2-12,15-16,23,30H,1,13-14,17-22,24H2,(H,39,47)(H2,37,40,41,48)
• InChIKey: KJRHLRKSZCHSJQ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.77
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide (CID 58441729) is N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?

The canonical SMILES for N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(CN2CCC(n3ncc4c(N5CCOCC5)nc(-c5ccc(NC(=O)Nc6ccncc6)cc5)nc43)CC2)cc1.

What is the InChIKey of N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?

The InChIKey is KJRHLRKSZCHSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N10O3/c1-2-32(47)39-27-7-3-25(4-8-27)24-44-17-13-30(14-18-44)46-35-31(23-38-46)34(45-19-21-49-22-20-45)42-33(43-35)26-5-9-28(10-6-26)40-36(48)41-29-11-15-37-16-12-29/h2-12,15-16,23,30H,1,13-14,17-22,24H2,(H,39,47)(H2,37,40,41,48).

What are the key properties of N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide?

N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide has a molecular weight of 658.77 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4-[4-morpholin-4-yl-6-[4-(pyridin-4-ylcarbamoylamino)phenyl]pyrazolo[5,4-d]pyrimidin-1-yl]piperidin-1-yl]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 58441729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).