5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile

C27H33ClN8O3S — CID 122185899

IUPAC5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C#N)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIInChI=1S/C27H33ClN8O3S/c1-16(2)40(37,38)26-23(15-36(4)34-26)31-25-21(28)14-30-27(33-25)32-22-11-18(13-29)20(12-24(22)39-19-5-6-19)17-7-9-35(3)10-8-17/h11-12,14-17,19H,5-10H2,1-4H3,(H2,30,31,32,33)
InChIKeyKXQIXTSQLBCSPL-UHFFFAOYSA-N
MW585.13 g/mol
LogP4.75
Rot. Bonds9

About 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile

5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile (PubChem CID 122185899) has the molecular formula C27H33ClN8O3S and a molecular weight of 585.13 g/mol. Its IUPAC name is 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile.

Molecular Properties

Compound Name5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile
PubChem CID122185899
Molecular FormulaC27H33ClN8O3S
Molecular Weight585.13 g/mol
Exact Mass584.21
IUPAC Name5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile
SMILESCC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C#N)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl
InChIInChI=1S/C27H33ClN8O3S/c1-16(2)40(37,38)26-23(15-36(4)34-26)31-25-21(28)14-30-27(33-25)32-22-11-18(13-29)20(12-24(22)39-19-5-6-19)17-7-9-35(3)10-8-17/h11-12,14-17,19H,5-10H2,1-4H3,(H2,30,31,32,33)
InChIKeyKXQIXTSQLBCSPL-UHFFFAOYSA-N
XLogP4.75
TPSA138.06 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.13
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile?
The IUPAC name of 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile (CID 122185899) is 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile.
What is the SMILES notation for 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile?
The canonical SMILES for 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile is CC(C)S(=O)(=O)c1nn(C)cc1Nc1nc(Nc2cc(C#N)c(C3CCN(C)CC3)cc2OC2CC2)ncc1Cl.
What is the InChIKey of 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile?
The InChIKey is KXQIXTSQLBCSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN8O3S/c1-16(2)40(37,38)26-23(15-36(4)34-26)31-25-21(28)14-30-27(33-25)32-22-11-18(13-29)20(12-24(22)39-19-5-6-19)17-7-9-35(3)10-8-17/h11-12,14-17,19H,5-10H2,1-4H3,(H2,30,31,32,33).
What are the key properties of 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile?
5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile has a molecular weight of 585.13 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-4-cyclopropyloxy-2-(1-methylpiperidin-4-yl)benzonitrile is sourced from PubChem (CID 122185899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).