2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine

C24H25F6N7 — CID 87654127

IUPAC2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine
SMILESCNc1nc(N)cc(-c2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)c1C(F)(F)F
InChIInChI=1S/C24H25F6N7/c1-12(2)20-34-16-7-10-37(22-15(23(25,26)27)5-4-8-33-22)9-6-13(16)19(36-20)14-11-17(31)35-21(32-3)18(14)24(28,29)30/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H3,31,32,35)
InChIKeyLTZLBIQRTRRYKZ-UHFFFAOYSA-N
MW525.50 g/mol
LogP5.32
Rot. Bonds4

About 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine

2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine (PubChem CID 87654127) has the molecular formula C24H25F6N7 and a molecular weight of 525.50 g/mol. Its IUPAC name is 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine.

Molecular Properties

Compound Name2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine
PubChem CID87654127
Molecular FormulaC24H25F6N7
Molecular Weight525.50 g/mol
Exact Mass525.21
IUPAC Name2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine
SMILESCNc1nc(N)cc(-c2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)c1C(F)(F)F
InChIInChI=1S/C24H25F6N7/c1-12(2)20-34-16-7-10-37(22-15(23(25,26)27)5-4-8-33-22)9-6-13(16)19(36-20)14-11-17(31)35-21(32-3)18(14)24(28,29)30/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H3,31,32,35)
InChIKeyLTZLBIQRTRRYKZ-UHFFFAOYSA-N
XLogP5.32
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.50
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine?
The IUPAC name of 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine (CID 87654127) is 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine.
What is the SMILES notation for 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine?
The canonical SMILES for 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine is CNc1nc(N)cc(-c2nc(C(C)C)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)c1C(F)(F)F.
What is the InChIKey of 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine?
The InChIKey is LTZLBIQRTRRYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F6N7/c1-12(2)20-34-16-7-10-37(22-15(23(25,26)27)5-4-8-33-22)9-6-13(16)19(36-20)14-11-17(31)35-21(32-3)18(14)24(28,29)30/h4-5,8,11-12H,6-7,9-10H2,1-3H3,(H3,31,32,35).
What are the key properties of 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine?
2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine has a molecular weight of 525.50 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-[2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]-3-(trifluoromethyl)pyridine-2,6-diamine is sourced from PubChem (CID 87654127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).