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

C31H38F3N7 — CID 24784434

IUPAC2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CCC(C)(C)c2ccc(Nc3nc(N4CCCCC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21
InChIInChI=1S/C31H38F3N7/c1-30(2)13-19-39(3)26-20-21(9-10-23(26)30)36-27-22-11-17-40(28-24(31(32,33)34)8-7-14-35-28)18-12-25(22)37-29(38-27)41-15-5-4-6-16-41/h7-10,14,20H,4-6,11-13,15-19H2,1-3H3,(H,36,37,38)
InChIKeyLMPHSOGPKNZCDE-UHFFFAOYSA-N
MW565.69 g/mol
LogP6.35
Rot. Bonds4

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

2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 24784434) has the molecular formula C31H38F3N7 and a molecular weight of 565.69 g/mol. Its IUPAC name is 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID24784434
Molecular FormulaC31H38F3N7
Molecular Weight565.69 g/mol
Exact Mass565.31
IUPAC Name2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CCC(C)(C)c2ccc(Nc3nc(N4CCCCC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21
InChIInChI=1S/C31H38F3N7/c1-30(2)13-19-39(3)26-20-21(9-10-23(26)30)36-27-22-11-17-40(28-24(31(32,33)34)8-7-14-35-28)18-12-25(22)37-29(38-27)41-15-5-4-6-16-41/h7-10,14,20H,4-6,11-13,15-19H2,1-3H3,(H,36,37,38)
InChIKeyLMPHSOGPKNZCDE-UHFFFAOYSA-N
XLogP6.35
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-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-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-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-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 24784434) is 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-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-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-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-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CN1CCC(C)(C)c2ccc(Nc3nc(N4CCCCC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21.
What is the InChIKey of 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is LMPHSOGPKNZCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7/c1-30(2)13-19-39(3)26-20-21(9-10-23(26)30)36-27-22-11-17-40(28-24(31(32,33)34)8-7-14-35-28)18-12-25(22)37-29(38-27)41-15-5-4-6-16-41/h7-10,14,20H,4-6,11-13,15-19H2,1-3H3,(H,36,37,38).
What are the key properties of 2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-N-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 565.69 g/mol, XLogP of 6.35, 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-(1,4,4-trimethyl-2,3-dihydroquinolin-7-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 24784434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).