N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

C26H29F3N6S — CID 58972768

IUPACN-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCSc1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C26H29F3N6S/c1-36-19-9-7-18(8-10-19)31-23-20-11-16-34(24-21(26(27,28)29)6-5-13-30-24)17-12-22(20)32-25(33-23)35-14-3-2-4-15-35/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,31,32,33)
InChIKeySRBRGADEBFLEFC-UHFFFAOYSA-N
MW514.62 g/mol
LogP5.95
Rot. Bonds5

About N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine

N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972768) has the molecular formula C26H29F3N6S and a molecular weight of 514.62 g/mol. Its IUPAC name is N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972768
Molecular FormulaC26H29F3N6S
Molecular Weight514.62 g/mol
Exact Mass514.21
IUPAC NameN-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCSc1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1
InChIInChI=1S/C26H29F3N6S/c1-36-19-9-7-18(8-10-19)31-23-20-11-16-34(24-21(26(27,28)29)6-5-13-30-24)17-12-22(20)32-25(33-23)35-14-3-2-4-15-35/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,31,32,33)
InChIKeySRBRGADEBFLEFC-UHFFFAOYSA-N
XLogP5.95
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972768) is N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CSc1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cc1.
What is the InChIKey of N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is SRBRGADEBFLEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6S/c1-36-19-9-7-18(8-10-19)31-23-20-11-16-34(24-21(26(27,28)29)6-5-13-30-24)17-12-22(20)32-25(33-23)35-14-3-2-4-15-35/h5-10,13H,2-4,11-12,14-17H2,1H3,(H,31,32,33).
What are the key properties of N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 514.62 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfanylphenyl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 58972768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).