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

C29H34F3N7 — CID 58972670

IUPACN-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CCCc2ccc(Nc3nc(N4CCCCC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21
InChIInChI=1S/C29H34F3N7/c1-37-14-6-7-20-9-10-21(19-25(20)37)34-26-22-11-17-38(27-23(29(30,31)32)8-5-13-33-27)18-12-24(22)35-28(36-26)39-15-3-2-4-16-39/h5,8-10,13,19H,2-4,6-7,11-12,14-18H2,1H3,(H,34,35,36)
InChIKeyKSFFJKDQPQGLFO-UHFFFAOYSA-N
MW537.63 g/mol
LogP5.61
Rot. Bonds4

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

N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 58972670) has the molecular formula C29H34F3N7 and a molecular weight of 537.63 g/mol. Its IUPAC name is N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound NameN-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID58972670
Molecular FormulaC29H34F3N7
Molecular Weight537.63 g/mol
Exact Mass537.28
IUPAC NameN-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESCN1CCCc2ccc(Nc3nc(N4CCCCC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21
InChIInChI=1S/C29H34F3N7/c1-37-14-6-7-20-9-10-21(19-25(20)37)34-26-22-11-17-38(27-23(29(30,31)32)8-5-13-33-27)18-12-24(22)35-28(36-26)39-15-3-2-4-16-39/h5,8-10,13,19H,2-4,6-7,11-12,14-18H2,1H3,(H,34,35,36)
InChIKeyKSFFJKDQPQGLFO-UHFFFAOYSA-N
XLogP5.61
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.63
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(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 N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-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-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 58972670) is N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-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-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-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-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is CN1CCCc2ccc(Nc3nc(N4CCCCC4)nc4c3CCN(c3ncccc3C(F)(F)F)CC4)cc21.
What is the InChIKey of N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is KSFFJKDQPQGLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N7/c1-37-14-6-7-20-9-10-21(19-25(20)37)34-26-22-11-17-38(27-23(29(30,31)32)8-5-13-33-27)18-12-24(22)35-28(36-26)39-15-3-2-4-16-39/h5,8-10,13,19H,2-4,6-7,11-12,14-18H2,1H3,(H,34,35,36).
What are the key properties of N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-2-piperidin-1-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-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 537.63 g/mol, XLogP of 5.61, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methyl-3,4-dihydro-2H-quinolin-7-yl)-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 58972670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).