1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol

C21H32N6O3S — CID 160834205

IUPAC1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1cnc(N[C@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2C)nc1-c1cnn(CC(C)(C)O)c1
InChIInChI=1S/C21H32N6O3S/c1-14-9-22-20(25-19(14)16-10-23-26(12-16)13-21(3,4)28)24-18-7-8-27(11-15(18)2)31(29,30)17-5-6-17/h9-10,12,15,17-18,28H,5-8,11,13H2,1-4H3,(H,22,24,25)/t15-,18+/m1/s1
InChIKeySHEUIELNGHYOFQ-QAPCUYQASA-N
MW448.59 g/mol
LogP2.03
Rot. Bonds7

About 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 160834205) has the molecular formula C21H32N6O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
PubChem CID160834205
Molecular FormulaC21H32N6O3S
Molecular Weight448.59 g/mol
Exact Mass448.23
IUPAC Name1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
SMILESCc1cnc(N[C@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2C)nc1-c1cnn(CC(C)(C)O)c1
InChIInChI=1S/C21H32N6O3S/c1-14-9-22-20(25-19(14)16-10-23-26(12-16)13-21(3,4)28)24-18-7-8-27(11-15(18)2)31(29,30)17-5-6-17/h9-10,12,15,17-18,28H,5-8,11,13H2,1-4H3,(H,22,24,25)/t15-,18+/m1/s1
InChIKeySHEUIELNGHYOFQ-QAPCUYQASA-N
XLogP2.03
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
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
5-methyl-N-(1-methylsulfonylazetidin-3-yl)-4-[1-(oxan-4-yl)pyrazol-4-yl]pyrimidin-2-amine
CID 160959661
5-methyl-4-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 160795123
tert-butyl 2-[3-chloro-4-[4-[5-methyl-2-[[(3R)-3-methyl-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]imidazol-1-yl]phenyl]piperidine-1-carboxylate
CID 158538750
4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535133
1,1-difluoro-2-[2-[2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]propan-2-ol
CID 171468926
3-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 166535084
3-chloro-4-[[5-chloro-4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]amino]benzenesulfonamide
CID 170983168
1-[4-[2-chloro-5-(difluoromethyl)pyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 166535069
N-[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 155688451
2-[[(3R,4S)-3-methyl-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-[1-[2-methyl-6-[(propan-2-ylamino)methyl]-3-pyridinyl]pyrazol-4-yl]pyrimidine-5-carbonitrile
CID 155688648

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The IUPAC name of 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol (CID 160834205) is 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The canonical SMILES for 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol is Cc1cnc(N[C@H]2CCN(S(=O)(=O)C3CC3)C[C@H]2C)nc1-c1cnn(CC(C)(C)O)c1.
What is the InChIKey of 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
The InChIKey is SHEUIELNGHYOFQ-QAPCUYQASA-N. The full InChI is InChI=1S/C21H32N6O3S/c1-14-9-22-20(25-19(14)16-10-23-26(12-16)13-21(3,4)28)24-18-7-8-27(11-15(18)2)31(29,30)17-5-6-17/h9-10,12,15,17-18,28H,5-8,11,13H2,1-4H3,(H,22,24,25)/t15-,18+/m1/s1.
What are the key properties of 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol?
1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 448.59 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(3R,4S)-1-cyclopropylsulfonyl-3-methylpiperidin-4-yl]amino]-5-methylpyrimidin-4-yl]pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 160834205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).