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

C24H26F3N5O2S — CID 52942485

IUPAC7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1S(C)(=O)=O)CC2
InChIInChI=1S/C24H26F3N5O2S/c1-15(2)21-30-19-11-14-32(23-20(35(3,33)34)5-4-12-28-23)13-10-18(19)22(31-21)29-17-8-6-16(7-9-17)24(25,26)27/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,29,30,31)
InChIKeyFHYNPUQVXIYKSU-UHFFFAOYSA-N
MW505.57 g/mol
LogP4.77
Rot. Bonds5

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

7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 52942485) has the molecular formula C24H26F3N5O2S and a molecular weight of 505.57 g/mol. Its IUPAC name is 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID52942485
Molecular FormulaC24H26F3N5O2S
Molecular Weight505.57 g/mol
Exact Mass505.18
IUPAC Name7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1S(C)(=O)=O)CC2
InChIInChI=1S/C24H26F3N5O2S/c1-15(2)21-30-19-11-14-32(23-20(35(3,33)34)5-4-12-28-23)13-10-18(19)22(31-21)29-17-8-6-16(7-9-17)24(25,26)27/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,29,30,31)
InChIKeyFHYNPUQVXIYKSU-UHFFFAOYSA-N
XLogP4.77
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 52942485) is 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1S(C)(=O)=O)CC2.
What is the InChIKey of 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is FHYNPUQVXIYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O2S/c1-15(2)21-30-19-11-14-32(23-20(35(3,33)34)5-4-12-28-23)13-10-18(19)22(31-21)29-17-8-6-16(7-9-17)24(25,26)27/h4-9,12,15H,10-11,13-14H2,1-3H3,(H,29,30,31).
What are the key properties of 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 505.57 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 52942485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).