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

C24H24F6N8 — CID 52943679

IUPAC2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)c1cnc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1
InChIInChI=1S/C24H24F6N8/c25-23(26,27)16-5-4-8-31-21(16)37-11-6-15-17(7-12-37)34-22(38-9-2-1-3-10-38)36-20(15)35-19-14-32-18(13-33-19)24(28,29)30/h4-5,8,13-14H,1-3,6-7,9-12H2,(H,33,34,35,36)
InChIKeyDKRCGUPZNPZLJO-UHFFFAOYSA-N
MW538.50 g/mol
LogP5.04
Rot. Bonds4

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

2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (PubChem CID 52943679) has the molecular formula C24H24F6N8 and a molecular weight of 538.50 g/mol. Its IUPAC name is 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
PubChem CID52943679
Molecular FormulaC24H24F6N8
Molecular Weight538.50 g/mol
Exact Mass538.20
IUPAC Name2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
SMILESFC(F)(F)c1cnc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1
InChIInChI=1S/C24H24F6N8/c25-23(26,27)16-5-4-8-31-21(16)37-11-6-15-17(7-12-37)34-22(38-9-2-1-3-10-38)36-20(15)35-19-14-32-18(13-33-19)24(28,29)30/h4-5,8,13-14H,1-3,6-7,9-12H2,(H,33,34,35,36)
InChIKeyDKRCGUPZNPZLJO-UHFFFAOYSA-N
XLogP5.04
TPSA82.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.50
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

Jnj-38893777
CID 16742146
(4-tert-Butyl-phenyl)-[7-(3-trifluoromethyl-pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]-amine
CID 24782891
2-isopropyl-7-(3-(trifluoromethyl)pyridin-2-yl)-N-(5-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-amine
CID 52949700
5-chloro-2-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768862
N-{6-[3-(Piperazin-1-Yl)phenyl]pyridin-2-Yl}-4-(Trifluoromethyl)pyridin-2-Amine
CID 56947354
N-[4-(Trifluoromethyl)phenyl]-N-[1-[5-(Trifluoromethyl)pyridin-2-Yl]piperidin-4-Yl]pyridin-3-Amine
CID 71720883
6-N,6-N-dimethyl-4-N-(3-methylphenyl)pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328377
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[5-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725966
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
6-N-methyl-4-N-[3-(trifluoromethyl)phenyl]pyrido[3,4-d]pyrimidine-4,6-diamine
CID 5328374
2,4-Disubstituted Pyrimidine 4e
CID 5329434
2,4-Disubstituted Pyrimidine 4f
CID 5329435

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine (CID 52943679) is 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is FC(F)(F)c1cnc(Nc2nc(N3CCCCC3)nc3c2CCN(c2ncccc2C(F)(F)F)CC3)cn1.
What is the InChIKey of 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
The InChIKey is DKRCGUPZNPZLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F6N8/c25-23(26,27)16-5-4-8-31-21(16)37-11-6-15-17(7-12-37)34-22(38-9-2-1-3-10-38)36-20(15)35-19-14-32-18(13-33-19)24(28,29)30/h4-5,8,13-14H,1-3,6-7,9-12H2,(H,33,34,35,36).
What are the key properties of 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine?
2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine has a molecular weight of 538.50 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-yl-N-[5-(trifluoromethyl)pyrazin-2-yl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 52943679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).