5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

C23H25ClF3N7 — CID 156768828

IUPAC5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C23H25ClF3N7/c1-33(2)17-8-10-34(11-9-17)18-6-7-20(28-13-18)31-22-29-14-19(24)21(32-22)30-16-5-3-4-15(12-16)23(25,26)27/h3-7,12-14,17H,8-11H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyPBJMGYJAKOSSSQ-UHFFFAOYSA-N
MW491.95 g/mol
LogP5.56
Rot. Bonds6

About 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 156768828) has the molecular formula C23H25ClF3N7 and a molecular weight of 491.95 g/mol. Its IUPAC name is 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
PubChem CID156768828
Molecular FormulaC23H25ClF3N7
Molecular Weight491.95 g/mol
Exact Mass491.18
IUPAC Name5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
SMILESCN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1
InChIInChI=1S/C23H25ClF3N7/c1-33(2)17-8-10-34(11-9-17)18-6-7-20(28-13-18)31-22-29-14-19(24)21(32-22)30-16-5-3-4-15(12-16)23(25,26)27/h3-7,12-14,17H,8-11H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyPBJMGYJAKOSSSQ-UHFFFAOYSA-N
XLogP5.56
TPSA69.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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
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
6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-2-N-phenyl-4-pyrrolidin-1-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494035
N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-5-fluoro-4-(8-fluoroquinolin-6-yl)pyrimidin-2-amine
CID 163381263
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N-hydroxy-2-oxoacetamide
CID 87055588
5-chloro-2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyphenyl]-4-N-(2-dimethylphosphorylcyclohexa-1,5-dien-3-yn-1-yl)pyrimidine-2,4-diamine
CID 134345831
5-chloro-2-N-(2-pyridin-4-ylethyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 164614922
2-[2-[[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]amino]phenyl]-N,N-dimethyl-2-oxoacetamide
CID 87055760
N-[3-[[4-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175129349

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine (CID 156768828) is 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is CN(C)C1CCN(c2ccc(Nc3ncc(Cl)c(Nc4cccc(C(F)(F)F)c4)n3)nc2)CC1.
What is the InChIKey of 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is PBJMGYJAKOSSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF3N7/c1-33(2)17-8-10-34(11-9-17)18-6-7-20(28-13-18)31-22-29-14-19(24)21(32-22)30-16-5-3-4-15(12-16)23(25,26)27/h3-7,12-14,17H,8-11H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine?
5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 491.95 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 156768828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).