4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol

C21H25N5O3S — CID 58169255

IUPAC4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol
SMILESCC(C)(C)CS(=O)(=O)c1cccc(-c2ncc(O)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C21H25N5O3S/c1-21(2,3)12-30(28,29)15-6-4-5-14(9-15)19-22-11-17(27)20(24-19)23-18-10-16(25-26-18)13-7-8-13/h4-6,9-11,13,27H,7-8,12H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyLOYQPIUHJFQTFW-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.01
Rot. Bonds6

About 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol

4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol (PubChem CID 58169255) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol
PubChem CID58169255
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol
SMILESCC(C)(C)CS(=O)(=O)c1cccc(-c2ncc(O)c(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C21H25N5O3S/c1-21(2,3)12-30(28,29)15-6-4-5-14(9-15)19-22-11-17(27)20(24-19)23-18-10-16(25-26-18)13-7-8-13/h4-6,9-11,13,27H,7-8,12H2,1-3H3,(H2,22,23,24,25,26)
InChIKeyLOYQPIUHJFQTFW-UHFFFAOYSA-N
XLogP4.01
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol?
The IUPAC name of 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol (CID 58169255) is 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol.
What is the SMILES notation for 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol?
The canonical SMILES for 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol is CC(C)(C)CS(=O)(=O)c1cccc(-c2ncc(O)c(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol?
The InChIKey is LOYQPIUHJFQTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-21(2,3)12-30(28,29)15-6-4-5-14(9-15)19-22-11-17(27)20(24-19)23-18-10-16(25-26-18)13-7-8-13/h4-6,9-11,13,27H,7-8,12H2,1-3H3,(H2,22,23,24,25,26).
What are the key properties of 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol?
4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol has a molecular weight of 427.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[3-(2,2-dimethylpropylsulfonyl)phenyl]pyrimidin-5-ol is sourced from PubChem (CID 58169255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).