N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide

C31H36F3N7O — CID 69010594

About N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide

N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide (PubChem CID 69010594) has the molecular formula C31H36F3N7O and a molecular weight of 579.67 g/mol. Its IUPAC name is N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide
• PubChem CID: 69010594
• Molecular Formula: C31H36F3N7O
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.29
• IUPAC Name: N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide
• SMILES: CC1CCCN1c1nc2c(c(Nc3ccc(C4(C(=O)N(C)C)CC4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
• InChI: InChI=1S/C31H36F3N7O/c1-20-6-5-17-41(20)29-37-25-13-19-40(27-24(31(32,33)34)7-4-16-35-27)18-12-23(25)26(38-29)36-22-10-8-21(9-11-22)30(14-15-30)28(42)39(2)3/h4,7-11,16,20H,5-6,12-15,17-19H2,1-3H3,(H,36,37,38)
• InChIKey: ZTLJHNVIUAEPTA-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 77.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide (CID 69010594) is N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide is CC1CCCN1c1nc2c(c(Nc3ccc(C4(C(=O)N(C)C)CC4)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.

What is the InChIKey of N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide?

The InChIKey is ZTLJHNVIUAEPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N7O/c1-20-6-5-17-41(20)29-37-25-13-19-40(27-24(31(32,33)34)7-4-16-35-27)18-12-23(25)26(38-29)36-22-10-8-21(9-11-22)30(14-15-30)28(42)39(2)3/h4,7-11,16,20H,5-6,12-15,17-19H2,1-3H3,(H,36,37,38).

What are the key properties of N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide?

N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 579.67 g/mol, XLogP of 5.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-1-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 69010594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).