N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide

C28H38ClN7O5S2 — CID 118549545

IUPACN-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C28H38ClN7O5S2/c1-16(2)43(39,40)27-24(15-36(4)34-27)31-26-22(29)14-30-28(33-26)32-23-12-17(3)21(13-25(23)41-20-10-11-20)18-6-8-19(9-7-18)35-42(5,37)38/h12-16,18-20,35H,6-11H2,1-5H3,(H2,30,31,32,33)
InChIKeyPFLWFNPSIVNWBO-UHFFFAOYSA-N
MW652.24 g/mol
LogP4.96
Rot. Bonds11

About N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide

N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide (PubChem CID 118549545) has the molecular formula C28H38ClN7O5S2 and a molecular weight of 652.24 g/mol. Its IUPAC name is N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide
PubChem CID118549545
Molecular FormulaC28H38ClN7O5S2
Molecular Weight652.24 g/mol
Exact Mass651.21
IUPAC NameN-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide
SMILESCc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NS(C)(=O)=O)CC1
InChIInChI=1S/C28H38ClN7O5S2/c1-16(2)43(39,40)27-24(15-36(4)34-27)31-26-22(29)14-30-28(33-26)32-23-12-17(3)21(13-25(23)41-20-10-11-20)18-6-8-19(9-7-18)35-42(5,37)38/h12-16,18-20,35H,6-11H2,1-5H3,(H2,30,31,32,33)
InChIKeyPFLWFNPSIVNWBO-UHFFFAOYSA-N
XLogP4.96
TPSA157.20 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.24
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide (CID 118549545) is N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide is Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC2CC2)cc1C1CCC(NS(C)(=O)=O)CC1.
What is the InChIKey of N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide?
The InChIKey is PFLWFNPSIVNWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O5S2/c1-16(2)43(39,40)27-24(15-36(4)34-27)31-26-22(29)14-30-28(33-26)32-23-12-17(3)21(13-25(23)41-20-10-11-20)18-6-8-19(9-7-18)35-42(5,37)38/h12-16,18-20,35H,6-11H2,1-5H3,(H2,30,31,32,33).
What are the key properties of N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide?
N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide has a molecular weight of 652.24 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[5-chloro-4-[(1-methyl-3-propan-2-ylsulfonylpyrazol-4-yl)amino]pyrimidin-2-yl]amino]-5-cyclopropyloxy-2-methylphenyl]cyclohexyl]methanesulfonamide is sourced from PubChem (CID 118549545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).