3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol

C23H29ClN6O2 — CID 24752613

IUPAC3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol
SMILESCN1CCC(n2cc(-c3ccnc(NCC(C)(C)O)n3)c(-c3cc(O)cc(Cl)c3)n2)CC1
InChIInChI=1S/C23H29ClN6O2/c1-23(2,32)14-26-22-25-7-4-20(27-22)19-13-30(17-5-8-29(3)9-6-17)28-21(19)15-10-16(24)12-18(31)11-15/h4,7,10-13,17,31-32H,5-6,8-9,14H2,1-3H3,(H,25,26,27)
InChIKeyHAMFJFQUVMALFI-UHFFFAOYSA-N
MW456.98 g/mol
LogP3.82
Rot. Bonds6

About 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol

3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol (PubChem CID 24752613) has the molecular formula C23H29ClN6O2 and a molecular weight of 456.98 g/mol. Its IUPAC name is 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol
PubChem CID24752613
Molecular FormulaC23H29ClN6O2
Molecular Weight456.98 g/mol
Exact Mass456.20
IUPAC Name3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol
SMILESCN1CCC(n2cc(-c3ccnc(NCC(C)(C)O)n3)c(-c3cc(O)cc(Cl)c3)n2)CC1
InChIInChI=1S/C23H29ClN6O2/c1-23(2,32)14-26-22-25-7-4-20(27-22)19-13-30(17-5-8-29(3)9-6-17)28-21(19)15-10-16(24)12-18(31)11-15/h4,7,10-13,17,31-32H,5-6,8-9,14H2,1-3H3,(H,25,26,27)
InChIKeyHAMFJFQUVMALFI-UHFFFAOYSA-N
XLogP3.82
TPSA99.33 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.98
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-[3-(3-chloro-5-hydroxyphenyl)-4-[2-(2-hydroxyethylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 24750923
3-[1-(aminomethyl)-4-[2-(oxolan-3-ylamino)pyrimidin-4-yl]pyrazol-3-yl]-5-chlorophenol
CID 71166907
4-[3-(3-chloro-5-methoxyphenyl)-1-methylpyrazol-4-yl]-N-methylpyrimidin-2-amine
CID 68836788
1-[4-[4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]-2-methylpropan-2-ol
CID 142395521
4-[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-amine
CID 10435014
2-[3-(3-fluoro-5-hydroxyphenyl)-4-[2-(2-hydroxypropylamino)pyrimidin-4-yl]pyrazol-1-yl]acetonitrile
CID 68835357
2-methyl-1-[[4-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]amino]propan-2-ol
CID 58227103
[(2S)-1-[[4-[3-[3-chloro-5-(methanesulfonamido)phenyl]-1-propan-2-ylpyrazol-4-yl]pyrimidin-2-yl]amino]propan-2-yl]-methylcarbamic acid
CID 90169616
3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol
CID 71166760
2-methyl-1-[4-[2-[[4-[1-(oxetan-3-yl)piperidin-4-yl]phenyl]methyl]pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
CID 158297807
6-[[4-[1-(2-hydroxy-2-methylpropyl)-3-pyridin-3-ylpyrazol-4-yl]pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 146222649
2-methyl-1-[4-[2-(4-piperazin-1-ylanilino)pyrimidin-4-yl]-3-pyridin-3-ylpyrazol-1-yl]propan-2-ol
CID 142395646

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol?
The IUPAC name of 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol (CID 24752613) is 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol.
What is the SMILES notation for 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol?
The canonical SMILES for 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol is CN1CCC(n2cc(-c3ccnc(NCC(C)(C)O)n3)c(-c3cc(O)cc(Cl)c3)n2)CC1.
What is the InChIKey of 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol?
The InChIKey is HAMFJFQUVMALFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O2/c1-23(2,32)14-26-22-25-7-4-20(27-22)19-13-30(17-5-8-29(3)9-6-17)28-21(19)15-10-16(24)12-18(31)11-15/h4,7,10-13,17,31-32H,5-6,8-9,14H2,1-3H3,(H,25,26,27).
What are the key properties of 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol?
3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol has a molecular weight of 456.98 g/mol, XLogP of 3.82, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-[2-[(2-hydroxy-2-methylpropyl)amino]pyrimidin-4-yl]-1-(1-methylpiperidin-4-yl)pyrazol-3-yl]phenol is sourced from PubChem (CID 24752613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).