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

C25H28F3N5O2S — CID 58972685

IUPACN-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)(C)c1ccc(Nc2nc(S(C)(=O)=O)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C25H28F3N5O2S/c1-24(2,3)16-7-9-17(10-8-16)30-21-18-11-14-33(22-19(25(26,27)28)6-5-13-29-22)15-12-20(18)31-23(32-21)36(4,34)35/h5-10,13H,11-12,14-15H2,1-4H3,(H,30,31,32)
InChIKeyVVFYLJFRGLJTOQ-UHFFFAOYSA-N
MW519.59 g/mol
LogP4.94
Rot. Bonds4

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

N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972685) has the molecular formula C25H28F3N5O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972685
Molecular FormulaC25H28F3N5O2S
Molecular Weight519.59 g/mol
Exact Mass519.19
IUPAC NameN-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(C)(C)c1ccc(Nc2nc(S(C)(=O)=O)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C25H28F3N5O2S/c1-24(2,3)16-7-9-17(10-8-16)30-21-18-11-14-33(22-19(25(26,27)28)6-5-13-29-22)15-12-20(18)31-23(32-21)36(4,34)35/h5-10,13H,11-12,14-15H2,1-4H3,(H,30,31,32)
InChIKeyVVFYLJFRGLJTOQ-UHFFFAOYSA-N
XLogP4.94
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972685) is N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(C)(C)c1ccc(Nc2nc(S(C)(=O)=O)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is VVFYLJFRGLJTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O2S/c1-24(2,3)16-7-9-17(10-8-16)30-21-18-11-14-33(22-19(25(26,27)28)6-5-13-29-22)15-12-20(18)31-23(32-21)36(4,34)35/h5-10,13H,11-12,14-15H2,1-4H3,(H,30,31,32).
What are the key properties of N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 519.59 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-2-methylsulfonyl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).