2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C24H25ClF3N7 — CID 164615111

IUPAC2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN5CCCCC5C4)cn3)ncc2Cl)c1
InChIInChI=1S/C24H25ClF3N7/c25-20-14-30-23(33-22(20)31-17-5-3-4-16(12-17)24(26,27)28)32-21-8-7-18(13-29-21)35-11-10-34-9-2-1-6-19(34)15-35/h3-5,7-8,12-14,19H,1-2,6,9-11,15H2,(H2,29,30,31,32,33)
InChIKeyQKDRVNVJLPIYKX-UHFFFAOYSA-N
MW503.96 g/mol
LogP5.71
Rot. Bonds5

About 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 164615111) has the molecular formula C24H25ClF3N7 and a molecular weight of 503.96 g/mol. Its IUPAC name is 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID164615111
Molecular FormulaC24H25ClF3N7
Molecular Weight503.96 g/mol
Exact Mass503.18
IUPAC Name2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN5CCCCC5C4)cn3)ncc2Cl)c1
InChIInChI=1S/C24H25ClF3N7/c25-20-14-30-23(33-22(20)31-17-5-3-4-16(12-17)24(26,27)28)32-21-8-7-18(13-29-21)35-11-10-34-9-2-1-6-19(34)15-35/h3-5,7-8,12-14,19H,1-2,6,9-11,15H2,(H2,29,30,31,32,33)
InChIKeyQKDRVNVJLPIYKX-UHFFFAOYSA-N
XLogP5.71
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.96
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

5-chloro-2-N-[5-(4-cyclopropylpiperazin-1-yl)-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 164618324
5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768828
5-chloro-4-N-(3-methylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidine-2,4-diamine
CID 155665859
5-chloro-2-N-(4-methylphenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768832
N-[4-[[5-chloro-4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 164619885
2-(3,4-dichlorophenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929688
1-(1-cyclohexylpiperidin-3-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 56718695
5-chloro-2-N-(2-pyridin-4-ylethyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 164614922
5-chloro-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]pyrimidine-4-carboxamide
CID 169085575
5-chloro-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-N-phenylpyrimidine-2,4-diamine
CID 156768854
7-cyclopentyl-2-[[5-(4-cyclopentylpiperazin-1-yl)-2-pyridinyl]amino]pyrrolo[2,3-d]pyrimidine-6-carboxylic acid
CID 142764115
1-[4-[3-(trifluoromethyl)anilino]-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]pyrrolidin-3-ol
CID 155667013

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 164615111) is 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is FC(F)(F)c1cccc(Nc2nc(Nc3ccc(N4CCN5CCCCC5C4)cn3)ncc2Cl)c1.
What is the InChIKey of 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is QKDRVNVJLPIYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N7/c25-20-14-30-23(33-22(20)31-17-5-3-4-16(12-17)24(26,27)28)32-21-8-7-18(13-29-21)35-11-10-34-9-2-1-6-19(34)15-35/h3-5,7-8,12-14,19H,1-2,6,9-11,15H2,(H2,29,30,31,32,33).
What are the key properties of 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 503.96 g/mol, XLogP of 5.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-pyridinyl]-5-chloro-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 164615111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).