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

C21H20F3N5O2S — CID 52947296

IUPAC7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C21H20F3N5O2S/c1-32(30,31)18-3-2-10-25-20(18)29-11-8-16-17(9-12-29)26-13-27-19(16)28-15-6-4-14(5-7-15)21(22,23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,26,27,28)
InChIKeyJVAQUSIYGAKOLL-UHFFFAOYSA-N
MW463.49 g/mol
LogP3.64
Rot. Bonds4

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

7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 52947296) has the molecular formula C21H20F3N5O2S and a molecular weight of 463.49 g/mol. Its IUPAC name is 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID52947296
Molecular FormulaC21H20F3N5O2S
Molecular Weight463.49 g/mol
Exact Mass463.13
IUPAC Name7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1
InChIInChI=1S/C21H20F3N5O2S/c1-32(30,31)18-3-2-10-25-20(18)29-11-8-16-17(9-12-29)26-13-27-19(16)28-15-6-4-14(5-7-15)21(22,23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,26,27,28)
InChIKeyJVAQUSIYGAKOLL-UHFFFAOYSA-N
XLogP3.64
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 53.64
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)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 52947296) is 7-(3-methylsulfonyl-2-pyridinyl)-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)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CS(=O)(=O)c1cccnc1N1CCc2ncnc(Nc3ccc(C(F)(F)F)cc3)c2CC1.
What is the InChIKey of 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is JVAQUSIYGAKOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2S/c1-32(30,31)18-3-2-10-25-20(18)29-11-8-16-17(9-12-29)26-13-27-19(16)28-15-6-4-14(5-7-15)21(22,23)24/h2-7,10,13H,8-9,11-12H2,1H3,(H,26,27,28).
What are the key properties of 7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
7-(3-methylsulfonyl-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 463.49 g/mol, XLogP of 3.64, 4 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)-N-[4-(trifluoromethyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 52947296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).