5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide

C32H40N10O3 — CID 68703697

About 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide

5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide (PubChem CID 68703697) has the molecular formula C32H40N10O3 and a molecular weight of 612.74 g/mol. Its IUPAC name is 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide
• PubChem CID: 68703697
• Molecular Formula: C32H40N10O3
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.33
• IUPAC Name: 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide
• SMILES: CCN(C(=O)c1cc(Nc2cc(NC(=O)c3cncc(C(C)(C)C)c3)ccc2C)n(-c2cc(NC)ncn2)n1)N1CCOCC1
• InChI: InChI=1S/C32H40N10O3/c1-7-41(40-10-12-45-13-11-40)31(44)26-16-29(42(39-26)28-17-27(33-6)35-20-36-28)38-25-15-24(9-8-21(25)2)37-30(43)22-14-23(19-34-18-22)32(3,4)5/h8-9,14-20,38H,7,10-13H2,1-6H3,(H,37,43)(H,33,35,36)
• InChIKey: RWRVQNYDHMTCLQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 142.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide?

The IUPAC name of 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide (CID 68703697) is 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide.

What is the SMILES notation for 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide?

The canonical SMILES for 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide is CCN(C(=O)c1cc(Nc2cc(NC(=O)c3cncc(C(C)(C)C)c3)ccc2C)n(-c2cc(NC)ncn2)n1)N1CCOCC1.

What is the InChIKey of 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide?

The InChIKey is RWRVQNYDHMTCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N10O3/c1-7-41(40-10-12-45-13-11-40)31(44)26-16-29(42(39-26)28-17-27(33-6)35-20-36-28)38-25-15-24(9-8-21(25)2)37-30(43)22-14-23(19-34-18-22)32(3,4)5/h8-9,14-20,38H,7,10-13H2,1-6H3,(H,37,43)(H,33,35,36).

What are the key properties of 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide?

5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide has a molecular weight of 612.74 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-[3-[[3-[ethyl(morpholin-4-yl)carbamoyl]-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]-4-methylphenyl]pyridine-3-carboxamide is sourced from PubChem (CID 68703697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).