3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol

C22H23N7O — CID 121357785

IUPAC3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(O)C4)n3)c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-7-6-20(27-28)19-12-23-21(26-22(19)25-17-9-18(30)10-17)15-5-3-4-14(8-15)16-11-24-29(2)13-16/h3-8,11-13,17-18,30H,9-10H2,1-2H3,(H,23,25,26)
InChIKeyBFKVITYKFXIVEL-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.88
Rot. Bonds5

About 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol

3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol (PubChem CID 121357785) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
PubChem CID121357785
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol
SMILESCn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(O)C4)n3)c2)cn1
InChIInChI=1S/C22H23N7O/c1-28-7-6-20(27-28)19-12-23-21(26-22(19)25-17-9-18(30)10-17)15-5-3-4-14(8-15)16-11-24-29(2)13-16/h3-8,11-13,17-18,30H,9-10H2,1-2H3,(H,23,25,26)
InChIKeyBFKVITYKFXIVEL-UHFFFAOYSA-N
XLogP2.88
TPSA93.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(5-Phenyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl)methanol
CID 21066379
Trans-4-{[4-(1h-Indazol-1-Yl)pyrimidin-2-Yl]amino}cyclohexanol
CID 24957306
1-[(3-Methyl-1-{2-[(1,2,3-Trimethyl-1h-Indol-5-Yl)amino]pyrimidin-4-Yl}-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 71698379
1-[(1-{2-[(3,5-Dimethylphenyl)amino]pyrimidin-4-Yl}-3-Methyl-1h-Pyrazol-4-Yl)methyl]azetidin-3-Ol
CID 102515520
(3R,4S)-4-[[7-(benzylamino)-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
CID 118329676
2-[4-[5-[[(1R)-1-(2,5-difluorophenyl)ethyl]amino]pyrazolo[1,5-a]pyrimidin-3-yl]pyrazol-1-yl]ethanol
CID 168278293
4-[(4-Pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]cyclohexan-1-ol
CID 24961001
Cyclohexanol, 4-[[4-[5-(dimethylamino)-1-(phenylmethyl)-1H-pyrazol-4-yl]-2-pyrimidinyl]amino]-, trans-
CID 46884199
N-{4-[1-(3-Hydroxypropyl)-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-pyrazol-3-yl]phenyl}-N''-phenylurea
CID 46888643
(3R)-1-[[1-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-methylpyrrol-3-yl]methyl]pyrrolidin-3-ol
CID 53232414
4-[[6-(Methylamino)-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexan-1-ol
CID 68212760
3-[[2-(Butylamino)-5-pyridin-2-ylpyrimidin-4-yl]amino]cyclobutan-1-ol
CID 72792977

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The IUPAC name of 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol (CID 121357785) is 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol.
What is the SMILES notation for 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The canonical SMILES for 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol is Cn1cc(-c2cccc(-c3ncc(-c4ccn(C)n4)c(NC4CC(O)C4)n3)c2)cn1.
What is the InChIKey of 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
The InChIKey is BFKVITYKFXIVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-28-7-6-20(27-28)19-12-23-21(26-22(19)25-17-9-18(30)10-17)15-5-3-4-14(8-15)16-11-24-29(2)13-16/h3-8,11-13,17-18,30H,9-10H2,1-2H3,(H,23,25,26).
What are the key properties of 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol?
3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol has a molecular weight of 401.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(1-methylpyrazol-3-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]cyclobutan-1-ol is sourced from PubChem (CID 121357785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).