8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

C28H31F6N7 — CID 87869336

IUPAC8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)C(CCN1CCCCC1)C2
InChIInChI=1S/C28H31F6N7/c29-27(30,31)18-6-8-19(9-7-18)37-24-21-11-16-41(25-22(28(32,33)34)5-4-12-36-25)20(17-23(21)38-26(35)39-24)10-15-40-13-2-1-3-14-40/h4-9,12,20H,1-3,10-11,13-17H2,(H3,35,37,38,39)
InChIKeyWHPXMDJCMBXFPR-UHFFFAOYSA-N
MW579.59 g/mol
LogP6.08
Rot. Bonds6

About 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine

8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (PubChem CID 87869336) has the molecular formula C28H31F6N7 and a molecular weight of 579.59 g/mol. Its IUPAC name is 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.

Molecular Properties

Compound Name8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
PubChem CID87869336
Molecular FormulaC28H31F6N7
Molecular Weight579.59 g/mol
Exact Mass579.25
IUPAC Name8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine
SMILESNc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)C(CCN1CCCCC1)C2
InChIInChI=1S/C28H31F6N7/c29-27(30,31)18-6-8-19(9-7-18)37-24-21-11-16-41(25-22(28(32,33)34)5-4-12-36-25)20(17-23(21)38-26(35)39-24)10-15-40-13-2-1-3-14-40/h4-9,12,20H,1-3,10-11,13-17H2,(H3,35,37,38,39)
InChIKeyWHPXMDJCMBXFPR-UHFFFAOYSA-N
XLogP6.08
TPSA83.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.59
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The IUPAC name of 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine (CID 87869336) is 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine.
What is the SMILES notation for 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The canonical SMILES for 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is Nc1nc2c(c(Nc3ccc(C(F)(F)F)cc3)n1)CCN(c1ncccc1C(F)(F)F)C(CCN1CCCCC1)C2.
What is the InChIKey of 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
The InChIKey is WHPXMDJCMBXFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F6N7/c29-27(30,31)18-6-8-19(9-7-18)37-24-21-11-16-41(25-22(28(32,33)34)5-4-12-36-25)20(17-23(21)38-26(35)39-24)10-15-40-13-2-1-3-14-40/h4-9,12,20H,1-3,10-11,13-17H2,(H3,35,37,38,39).
What are the key properties of 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine?
8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine has a molecular weight of 579.59 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-piperidin-1-ylethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-2,4-diamine is sourced from PubChem (CID 87869336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).