2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine

C25H29F4N5 — CID 90108631

IUPAC2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine
SMILESCC(C)C1(CCc2ccc(F)cc2)N=C(N)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C25H29F4N5/c1-16(2)24(12-9-17-5-7-18(26)8-6-17)32-21-11-15-34(14-10-19(21)22(30)33-24)23-20(25(27,28)29)4-3-13-31-23/h3-8,13,16,32H,9-12,14-15H2,1-2H3,(H2,30,33)
InChIKeyPLFPBFZJPCQJJG-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.04
Rot. Bonds5

About 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine

2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 90108631) has the molecular formula C25H29F4N5 and a molecular weight of 475.53 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine
PubChem CID90108631
Molecular FormulaC25H29F4N5
Molecular Weight475.53 g/mol
Exact Mass475.24
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine
SMILESCC(C)C1(CCc2ccc(F)cc2)N=C(N)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1
InChIInChI=1S/C25H29F4N5/c1-16(2)24(12-9-17-5-7-18(26)8-6-17)32-21-11-15-34(14-10-19(21)22(30)33-24)23-20(25(27,28)29)4-3-13-31-23/h3-8,13,16,32H,9-12,14-15H2,1-2H3,(H2,30,33)
InChIKeyPLFPBFZJPCQJJG-UHFFFAOYSA-N
XLogP5.04
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Related Compounds

2-(2-methoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepine-2,4-diamine
CID 151462370
2-(4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 78898955
4-(4-tert-butylphenyl)-2-methylimino-7-[3-(trifluoromethyl)-2-pyridinyl]-1,3,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
CID 152770746
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743
(3S)-3-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68719907
4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
CID 107407458
(5R)-5-methyl-5-[1-[3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 95188149
N-(4-tert-butylphenyl)-2-(piperidin-1-ylmethyl)-7-[3-(trifluoromethyl)-2-pyridinyl]-1,2,5,6,8,9-hexahydropyrimido[4,5-d]azepin-4-amine
CID 69006773
4-chloro-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 86718472
1-[4-(4-fluorophenoxy)phenyl]sulfonyl-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68546883
2-(4-fluorophenyl)-6-methyl-4-[3-(trifluoromethyl)-2-pyridinyl]morpholine
CID 133330469
2-(4-chloropiperidin-1-yl)-3-(trifluoromethyl)pyridine
CID 63388486

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine (CID 90108631) is 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine is CC(C)C1(CCc2ccc(F)cc2)N=C(N)C2=C(CCN(c3ncccc3C(F)(F)F)CC2)N1.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is PLFPBFZJPCQJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F4N5/c1-16(2)24(12-9-17-5-7-18(26)8-6-17)32-21-11-15-34(14-10-19(21)22(30)33-24)23-20(25(27,28)29)4-3-13-31-23/h3-8,13,16,32H,9-12,14-15H2,1-2H3,(H2,30,33).
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine?
2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 475.53 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydro-1H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 90108631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).