1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol

C21H22ClN9O — CID 117078761

IUPAC1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
SMILESCn1cc(-c2nc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)ncc2Cl)cn1
InChIInChI=1S/C21H22ClN9O/c1-29-12-14(10-25-29)19-18(22)11-23-20(27-19)26-15-2-4-16(5-3-15)31-13-24-21(28-31)30-8-6-17(32)7-9-30/h2-5,10-13,17,32H,6-9H2,1H3,(H,23,26,27)
InChIKeyILVPGNLIWMITGB-UHFFFAOYSA-N
MW451.92 g/mol
LogP2.82
Rot. Bonds5

About 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol

1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol (PubChem CID 117078761) has the molecular formula C21H22ClN9O and a molecular weight of 451.92 g/mol. Its IUPAC name is 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
PubChem CID117078761
Molecular FormulaC21H22ClN9O
Molecular Weight451.92 g/mol
Exact Mass451.16
IUPAC Name1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
SMILESCn1cc(-c2nc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)ncc2Cl)cn1
InChIInChI=1S/C21H22ClN9O/c1-29-12-14(10-25-29)19-18(22)11-23-20(27-19)26-15-2-4-16(5-3-15)31-13-24-21(28-31)30-8-6-17(32)7-9-30/h2-5,10-13,17,32H,6-9H2,1H3,(H,23,26,27)
InChIKeyILVPGNLIWMITGB-UHFFFAOYSA-N
XLogP2.82
TPSA109.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.92
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyrimidin-2-amine
CID 117078637
1-[1-[4-[[7-(1-methylpyrazol-4-yl)quinazolin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-3-ol
CID 117078519
5-bromo-4-(1-methylpyrazol-4-yl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine
CID 117077829
4-[5-chloro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenol
CID 155203647
5-fluoro-4-(1-methylpyrazol-4-yl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 117078807
5-chloro-4-(1-methylpyrazol-4-yl)-N-(3-nitrophenyl)pyrimidin-2-amine
CID 171352788
3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013073
5-chloro-4-(1-methylpyrazol-4-yl)-N-[4-[3-(6-methyl-3-pyridinyl)-1,2,4-triazol-1-yl]phenyl]pyridin-2-amine
CID 117077353
4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-methoxybenzaldehyde
CID 167428511
tert-butyl 4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 177052188
3-[4-[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]pyrazol-1-yl]-4-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]butanenitrile
CID 58014424
7-(5-methyl-1H-pyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
CID 117078263

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol?
The IUPAC name of 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol (CID 117078761) is 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol.
What is the SMILES notation for 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol?
The canonical SMILES for 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol is Cn1cc(-c2nc(Nc3ccc(-n4cnc(N5CCC(O)CC5)n4)cc3)ncc2Cl)cn1.
What is the InChIKey of 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol?
The InChIKey is ILVPGNLIWMITGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN9O/c1-29-12-14(10-25-29)19-18(22)11-23-20(27-19)26-15-2-4-16(5-3-15)31-13-24-21(28-31)30-8-6-17(32)7-9-30/h2-5,10-13,17,32H,6-9H2,1H3,(H,23,26,27).
What are the key properties of 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol?
1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol has a molecular weight of 451.92 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol is sourced from PubChem (CID 117078761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).