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

C25H25F6N7 — CID 52946049

IUPAC2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1
InChIInChI=1S/C25H25F6N7/c26-24(27,28)16-6-7-20(33-15-16)35-21-17-8-13-37(22-18(25(29,30)31)5-4-10-32-22)14-9-19(17)34-23(36-21)38-11-2-1-3-12-38/h4-7,10,15H,1-3,8-9,11-14H2,(H,33,34,35,36)
InChIKeyBMFWQCIOYBOEMD-UHFFFAOYSA-N
MW537.51 g/mol
LogP5.64
Rot. Bonds4

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

2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 52946049) has the molecular formula C25H25F6N7 and a molecular weight of 537.51 g/mol. Its IUPAC name is 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID52946049
Molecular FormulaC25H25F6N7
Molecular Weight537.51 g/mol
Exact Mass537.21
IUPAC Name2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1
InChIInChI=1S/C25H25F6N7/c26-24(27,28)16-6-7-20(33-15-16)35-21-17-8-13-37(22-18(25(29,30)31)5-4-10-32-22)14-9-19(17)34-23(36-21)38-11-2-1-3-12-38/h4-7,10,15H,1-3,8-9,11-14H2,(H,33,34,35,36)
InChIKeyBMFWQCIOYBOEMD-UHFFFAOYSA-N
XLogP5.64
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.51
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-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-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 52946049) is 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is FC(F)(F)c1ccc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)nc1.
What is the InChIKey of 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is BMFWQCIOYBOEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F6N7/c26-24(27,28)16-6-7-20(33-15-16)35-21-17-8-13-37(22-18(25(29,30)31)5-4-10-32-22)14-9-19(17)34-23(36-21)38-11-2-1-3-12-38/h4-7,10,15H,1-3,8-9,11-14H2,(H,33,34,35,36).
What are the key properties of 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 537.51 g/mol, XLogP of 5.64, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-[5-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 52946049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).