4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine

C21H33N7O2S — CID 161030749

IUPAC4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCc1cnc(NC2CCN(S(=O)(=O)C(C)C)CC2)nc1-c1cnn(C2CC(C)(N)C2)c1
InChIInChI=1S/C21H33N7O2S/c1-14(2)31(29,30)27-7-5-17(6-8-27)25-20-23-11-15(3)19(26-20)16-12-24-28(13-16)18-9-21(4,22)10-18/h11-14,17-18H,5-10,22H2,1-4H3,(H,23,25,26)
InChIKeyTZOWVZFSXCISEM-UHFFFAOYSA-N
MW447.61 g/mol
LogP2.32
Rot. Bonds6

About 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine

4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine (PubChem CID 161030749) has the molecular formula C21H33N7O2S and a molecular weight of 447.61 g/mol. Its IUPAC name is 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine
PubChem CID161030749
Molecular FormulaC21H33N7O2S
Molecular Weight447.61 g/mol
Exact Mass447.24
IUPAC Name4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine
SMILESCc1cnc(NC2CCN(S(=O)(=O)C(C)C)CC2)nc1-c1cnn(C2CC(C)(N)C2)c1
InChIInChI=1S/C21H33N7O2S/c1-14(2)31(29,30)27-7-5-17(6-8-27)25-20-23-11-15(3)19(26-20)16-12-24-28(13-16)18-9-21(4,22)10-18/h11-14,17-18H,5-10,22H2,1-4H3,(H,23,25,26)
InChIKeyTZOWVZFSXCISEM-UHFFFAOYSA-N
XLogP2.32
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 160795123
5-methyl-N-(1-methylsulfonylazetidin-3-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 160959661
5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483359
2-methyl-1-[4-[5-methyl-2-[[1-[3-(4-methylpiperazin-1-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol
CID 161049726
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267
2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
CID 145195064
8-methyl-6-(2-methylphenyl)-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one;hydrochloride
CID 159644051
4-[6-(2-methylphenyl)-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-8-yl]-1-propan-2-ylpiperidin-1-ium-1-carboxamide
CID 68934369
2-methyl-1-[4-[5-methyl-2-[[1-[3-(7-oxa-4-azaspiro[2.5]octan-4-yl)propylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]pyrazol-1-yl]propan-2-ol
CID 161397638
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
3-methyl-5-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]imidazole-4-carbonitrile
CID 158896200
8-cyclopentyl-7-oxo-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458593

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The IUPAC name of 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine (CID 161030749) is 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine.
What is the SMILES notation for 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The canonical SMILES for 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine is Cc1cnc(NC2CCN(S(=O)(=O)C(C)C)CC2)nc1-c1cnn(C2CC(C)(N)C2)c1.
What is the InChIKey of 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
The InChIKey is TZOWVZFSXCISEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N7O2S/c1-14(2)31(29,30)27-7-5-17(6-8-27)25-20-23-11-15(3)19(26-20)16-12-24-28(13-16)18-9-21(4,22)10-18/h11-14,17-18H,5-10,22H2,1-4H3,(H,23,25,26).
What are the key properties of 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine?
4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine has a molecular weight of 447.61 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-amino-3-methylcyclobutyl)pyrazol-4-yl]-5-methyl-N-(1-propan-2-ylsulfonylpiperidin-4-yl)pyrimidin-2-amine is sourced from PubChem (CID 161030749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).