5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

C22H27ClFN7 — CID 152557279

IUPAC5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCCC1CCN(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C22H27ClFN7/c1-4-15-5-7-31(8-6-15)19-11-17(24)18(9-13(19)2)26-22-25-12-16(23)21(28-22)27-20-10-14(3)29-30-20/h9-12,15H,4-8H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyYOTHJXDIMSFTFN-UHFFFAOYSA-N
MW443.96 g/mol
LogP5.72
Rot. Bonds6

About 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine

5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (PubChem CID 152557279) has the molecular formula C22H27ClFN7 and a molecular weight of 443.96 g/mol. Its IUPAC name is 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
PubChem CID152557279
Molecular FormulaC22H27ClFN7
Molecular Weight443.96 g/mol
Exact Mass443.20
IUPAC Name5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
SMILESCCC1CCN(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1
InChIInChI=1S/C22H27ClFN7/c1-4-15-5-7-31(8-6-15)19-11-17(24)18(9-13(19)2)26-22-25-12-16(23)21(28-22)27-20-10-14(3)29-30-20/h9-12,15H,4-8H2,1-3H3,(H3,25,26,27,28,29,30)
InChIKeyYOTHJXDIMSFTFN-UHFFFAOYSA-N
XLogP5.72
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.96
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]cyclohexan-1-ol
CID 44621649
2-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]propane-1-sulfinic acid
CID 155671589
5-chloro-2-N-[2-fluoro-5-methyl-4-[1-(pyridin-2-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58254950
4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]benzenethiol
CID 70835638
2-(aminomethyl)-3-[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-3-oxopropanal
CID 89112726
5-chloro-2-N-[2,5-dimethyl-4-[1-(6-methylpyridazin-3-yl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 90867539
ethyl 4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-2,5-dimethylphenyl]piperidine-1-carboxylate
CID 44612615
[4-[4-[[5-chloro-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]-5-fluoro-2-methylphenyl]piperidin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
CID 77483996
5-chloro-2-N-[2-fluoro-4-[1-hydroxy-1-(oxan-4-yl)piperidin-1-ium-4-yl]-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 153148509
5-chloro-2-N-[2-fluoro-5-methyl-4-[4-[(prop-1-en-2-ylamino)methyl]phenyl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 89203216
5-chloro-2-N-[4-[1-[(2,2-difluorocyclopropyl)methyl]piperidin-4-yl]-2,5-dimethylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255081
5-chloro-2-N-[2,5-dimethyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 58255001

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine (CID 152557279) is 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is CCC1CCN(c2cc(F)c(Nc3ncc(Cl)c(Nc4cc(C)[nH]n4)n3)cc2C)CC1.
What is the InChIKey of 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
The InChIKey is YOTHJXDIMSFTFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClFN7/c1-4-15-5-7-31(8-6-15)19-11-17(24)18(9-13(19)2)26-22-25-12-16(23)21(28-22)27-20-10-14(3)29-30-20/h9-12,15H,4-8H2,1-3H3,(H3,25,26,27,28,29,30).
What are the key properties of 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine?
5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine has a molecular weight of 443.96 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[4-(4-ethylpiperidin-1-yl)-2-fluoro-5-methylphenyl]-4-N-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 152557279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).