4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

C24H29ClN8O3S — CID 155688735

IUPAC4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](O)CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIInChI=1S/C24H29ClN8O3S/c1-16(34)11-27-12-17-3-4-22(21(25)9-17)33-15-19(14-29-33)23-18(10-26)13-28-24(31-23)30-20-5-7-32(8-6-20)37(2,35)36/h3-4,9,13-16,20,27,34H,5-8,11-12H2,1-2H3,(H,28,30,31)/t16-/m1/s1
InChIKeyHBBKSQFKHRDSRK-MRXNPFEDSA-N
MW545.07 g/mol
LogP2.16
Rot. Bonds9

About 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 155688735) has the molecular formula C24H29ClN8O3S and a molecular weight of 545.07 g/mol. Its IUPAC name is 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID155688735
Molecular FormulaC24H29ClN8O3S
Molecular Weight545.07 g/mol
Exact Mass544.18
IUPAC Name4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESC[C@@H](O)CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1
InChIInChI=1S/C24H29ClN8O3S/c1-16(34)11-27-12-17-3-4-22(21(25)9-17)33-15-19(14-29-33)23-18(10-26)13-28-24(31-23)30-20-5-7-32(8-6-20)37(2,35)36/h3-4,9,13-16,20,27,34H,5-8,11-12H2,1-2H3,(H,28,30,31)/t16-/m1/s1
InChIKeyHBBKSQFKHRDSRK-MRXNPFEDSA-N
XLogP2.16
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.07
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 155688735) is 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is C[C@@H](O)CNCc1ccc(-n2cc(-c3nc(NC4CCN(S(C)(=O)=O)CC4)ncc3C#N)cn2)c(Cl)c1.
What is the InChIKey of 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is HBBKSQFKHRDSRK-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H29ClN8O3S/c1-16(34)11-27-12-17-3-4-22(21(25)9-17)33-15-19(14-29-33)23-18(10-26)13-28-24(31-23)30-20-5-7-32(8-6-20)37(2,35)36/h3-4,9,13-16,20,27,34H,5-8,11-12H2,1-2H3,(H,28,30,31)/t16-/m1/s1.
What are the key properties of 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 545.07 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-4-[[[(2R)-2-hydroxypropyl]amino]methyl]phenyl]pyrazol-4-yl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155688735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).