2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C24H23F6N5O2S — CID 58972608

IUPAC2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F6N5O2S/c1-14(2)20-33-19-10-13-35(22-18(23(25,26)27)4-3-11-31-22)12-9-17(19)21(34-20)32-15-5-7-16(8-6-15)38(36,37)24(28,29)30/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34)
InChIKeyVWGFVSAZQNJDQW-UHFFFAOYSA-N
MW559.54 g/mol
LogP5.66
Rot. Bonds5

About 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972608) has the molecular formula C24H23F6N5O2S and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972608
Molecular FormulaC24H23F6N5O2S
Molecular Weight559.54 g/mol
Exact Mass559.15
IUPAC Name2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C24H23F6N5O2S/c1-14(2)20-33-19-10-13-35(22-18(23(25,26)27)4-3-11-31-22)12-9-17(19)21(34-20)32-15-5-7-16(8-6-15)38(36,37)24(28,29)30/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34)
InChIKeyVWGFVSAZQNJDQW-UHFFFAOYSA-N
XLogP5.66
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972608) is 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is VWGFVSAZQNJDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F6N5O2S/c1-14(2)20-33-19-10-13-35(22-18(23(25,26)27)4-3-11-31-22)12-9-17(19)21(34-20)32-15-5-7-16(8-6-15)38(36,37)24(28,29)30/h3-8,11,14H,9-10,12-13H2,1-2H3,(H,32,33,34).
What are the key properties of 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 559.54 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).