2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C29H31F6N5O3S — CID 24782394

IUPAC2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(Oc1nc2c(c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCCC1
InChIInChI=1S/C29H31F6N5O3S/c1-18(19-6-3-2-4-7-19)43-27-38-24-14-17-40(26-23(28(30,31)32)8-5-15-36-26)16-13-22(24)25(39-27)37-20-9-11-21(12-10-20)44(41,42)29(33,34)35/h5,8-12,15,18-19H,2-4,6-7,13-14,16-17H2,1H3,(H,37,38,39)
InChIKeyYKMRZYSPUYNLHC-UHFFFAOYSA-N
MW643.65 g/mol
LogP6.88
Rot. Bonds7

About 2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24782394) has the molecular formula C29H31F6N5O3S and a molecular weight of 643.65 g/mol. Its IUPAC name is 2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24782394
Molecular FormulaC29H31F6N5O3S
Molecular Weight643.65 g/mol
Exact Mass643.21
IUPAC Name2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCC(Oc1nc2c(c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCCC1
InChIInChI=1S/C29H31F6N5O3S/c1-18(19-6-3-2-4-7-19)43-27-38-24-14-17-40(26-23(28(30,31)32)8-5-15-36-26)16-13-22(24)25(39-27)37-20-9-11-21(12-10-20)44(41,42)29(33,34)35/h5,8-12,15,18-19H,2-4,6-7,13-14,16-17H2,1H3,(H,37,38,39)
InChIKeyYKMRZYSPUYNLHC-UHFFFAOYSA-N
XLogP6.88
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.65
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-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 2-(1-cyclohexylethoxy)-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-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24782394) is 2-(1-cyclohexylethoxy)-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-(1-cyclohexylethoxy)-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-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CC(Oc1nc2c(c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2)C1CCCCC1.
What is the InChIKey of 2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is YKMRZYSPUYNLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N5O3S/c1-18(19-6-3-2-4-7-19)43-27-38-24-14-17-40(26-23(28(30,31)32)8-5-15-36-26)16-13-22(24)25(39-27)37-20-9-11-21(12-10-20)44(41,42)29(33,34)35/h5,8-12,15,18-19H,2-4,6-7,13-14,16-17H2,1H3,(H,37,38,39).
What are the key properties of 2-(1-cyclohexylethoxy)-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[4-(trifluoromethylsulfonyl)phenyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-(1-cyclohexylethoxy)-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 643.65 g/mol, XLogP of 6.88, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclohexylethoxy)-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 24782394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).