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

C23H25F3N6O2S — CID 58972659

IUPAC7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1S(C)(=O)=O)CC2
InChIInChI=1S/C23H25F3N6O2S/c1-14(2)20-30-17-9-12-32(22-18(35(3,33)34)5-4-10-27-22)11-8-16(17)21(31-20)29-15-6-7-19(28-13-15)23(24,25)26/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,29,30,31)
InChIKeyABVCSRNWIASOPF-UHFFFAOYSA-N
MW506.55 g/mol
LogP4.16
Rot. Bonds5

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

7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972659) has the molecular formula C23H25F3N6O2S and a molecular weight of 506.55 g/mol. Its IUPAC name is 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972659
Molecular FormulaC23H25F3N6O2S
Molecular Weight506.55 g/mol
Exact Mass506.17
IUPAC Name7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1S(C)(=O)=O)CC2
InChIInChI=1S/C23H25F3N6O2S/c1-14(2)20-30-17-9-12-32(22-18(35(3,33)34)5-4-10-27-22)11-8-16(17)21(31-20)29-15-6-7-19(28-13-15)23(24,25)26/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,29,30,31)
InChIKeyABVCSRNWIASOPF-UHFFFAOYSA-N
XLogP4.16
TPSA100.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972659) is 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-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-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)c1nc2c(c(Nc3ccc(C(F)(F)F)nc3)n1)CCN(c1ncccc1S(C)(=O)=O)CC2.
What is the InChIKey of 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is ABVCSRNWIASOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O2S/c1-14(2)20-30-17-9-12-32(22-18(35(3,33)34)5-4-10-27-22)11-8-16(17)21(31-20)29-15-6-7-19(28-13-15)23(24,25)26/h4-7,10,13-14H,8-9,11-12H2,1-3H3,(H,29,30,31).
What are the key properties of 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 506.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylsulfonyl-2-pyridinyl)-2-propan-2-yl-N-[6-(trifluoromethyl)-3-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).