5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine

C24H28N8O2S — CID 121347733

IUPAC5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCN(S(C)(=O)=O)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8O2S/c1-30-15-19(12-26-30)17-5-4-6-18(11-17)23-25-14-22(20-13-27-31(2)16-20)24(29-23)28-21-7-9-32(10-8-21)35(3,33)34/h4-6,11-16,21H,7-10H2,1-3H3,(H,25,28,29)
InChIKeyDNVKFXDCKNKODH-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.78
Rot. Bonds6

About 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine

5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine (PubChem CID 121347733) has the molecular formula C24H28N8O2S and a molecular weight of 492.61 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
PubChem CID121347733
Molecular FormulaC24H28N8O2S
Molecular Weight492.61 g/mol
Exact Mass492.21
IUPAC Name5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine
SMILESCn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCN(S(C)(=O)=O)CC4)n3)c2)cn1
InChIInChI=1S/C24H28N8O2S/c1-30-15-19(12-26-30)17-5-4-6-18(11-17)23-25-14-22(20-13-27-31(2)16-20)24(29-23)28-21-7-9-32(10-8-21)35(3,33)34/h4-6,11-16,21H,7-10H2,1-3H3,(H,25,28,29)
InChIKeyDNVKFXDCKNKODH-UHFFFAOYSA-N
XLogP2.78
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(phenylmethyl)-5-(1-piperidin-4-ylpyrazol-4-yl)-1~{H}-pyrrolo[2,3-b]pyridine
CID 155289348
N-[(1R)-1-(2,5-difluorophenyl)ethyl]-3-(1-methylsulfonylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-amine
CID 168285534
1-[(3R)-3-[4-[2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]pyrazol-1-yl]piperidin-1-yl]ethanone
CID 72943654
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-[(3R)-1-methylsulfonylpiperidin-3-yl]pyrazol-4-yl]pyrimidine
CID 118072831
(3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)-1-(pyrimidin-5-ylmethyl)piperidin-3-amine
CID 67977925
6-(4-ethylphenyl)-2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977494
2-methyl-6-(3-methylphenyl)-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]pyrimidin-4-amine
CID 70977627
2-methyl-N-[1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]-6-phenylpyrimidin-4-amine
CID 70977905
N-[4-[[6-(butylamino)-3-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]cyclohexyl]methanesulfonamide
CID 71289140
(3S)-5,5-difluoro-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]piperidin-3-amine
CID 121347753
N-[(3,3-difluorocyclobutyl)methyl]-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357744
N-(3,3-difluorocyclobutyl)-5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-amine
CID 121357755

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine (CID 121347733) is 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine is Cn1cc(-c2cccc(-c3ncc(-c4cnn(C)c4)c(NC4CCN(S(C)(=O)=O)CC4)n3)c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
The InChIKey is DNVKFXDCKNKODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O2S/c1-30-15-19(12-26-30)17-5-4-6-18(11-17)23-25-14-22(20-13-27-31(2)16-20)24(29-23)28-21-7-9-32(10-8-21)35(3,33)34/h4-6,11-16,21H,7-10H2,1-3H3,(H,25,28,29).
What are the key properties of 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine?
5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine has a molecular weight of 492.61 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-4-amine is sourced from PubChem (CID 121347733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).