5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine

C30H39ClN6O3S — CID 11758267

IUPAC5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C30H39ClN6O3S/c1-3-19-41(38,39)28-10-6-5-9-26(28)33-29-24(31)21-32-30(35-29)34-25-12-11-23(20-27(25)40-2)37-17-13-22(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,20-22H,3-4,7-8,13-19H2,1-2H3,(H2,32,33,34,35)
InChIKeyZDCPYKDNLZEPSX-UHFFFAOYSA-N
MW599.20 g/mol
LogP6.26
Rot. Bonds10

About 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine

5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 11758267) has the molecular formula C30H39ClN6O3S and a molecular weight of 599.20 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID11758267
Molecular FormulaC30H39ClN6O3S
Molecular Weight599.20 g/mol
Exact Mass598.25
IUPAC Name5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OC)ncc1Cl
InChIInChI=1S/C30H39ClN6O3S/c1-3-19-41(38,39)28-10-6-5-9-26(28)33-29-24(31)21-32-30(35-29)34-25-12-11-23(20-27(25)40-2)37-17-13-22(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,20-22H,3-4,7-8,13-19H2,1-2H3,(H2,32,33,34,35)
InChIKeyZDCPYKDNLZEPSX-UHFFFAOYSA-N
XLogP6.26
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.20
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[[5-chloro-2-[2-ethoxy-4-(4-piperidin-1-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide
CID 59737770
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-(2-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 127049465
5-chloro-2-N-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(2,2,2-trifluoroethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 59737627
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methyl-N-propylbenzenesulfonamide
CID 11592150
2-[[5-chloro-2-[4-(4-piperidin-1-ylpiperidin-1-yl)-2-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 59737604
2-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-N-methyl-5-(4-piperidin-1-ylpiperidin-1-yl)benzamide
CID 11534648
2-[[5-chloro-2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-N-ethyl-N-methylbenzenesulfonamide
CID 11656686
5-chloro-2-N-(2-methoxy-4-piperidin-1-ylphenyl)-4-N-(2-prop-1-en-2-ylphenyl)pyrimidine-2,4-diamine
CID 153308226
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfinatoamino)anilino]pyrimidine
CID 170309977
2-[[5-chloro-2-[4-(4-morpholin-4-ylpiperidin-1-yl)-2-propan-2-yloxyanilino]pyrimidin-4-yl]amino]-N,N-dimethylbenzenesulfonamide
CID 11541879
4-[1-[4-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazine-1-carbaldehyde
CID 166947531
5-chloro-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 170547389

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine (CID 11758267) is 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine is CCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2OC)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is ZDCPYKDNLZEPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O3S/c1-3-19-41(38,39)28-10-6-5-9-26(28)33-29-24(31)21-32-30(35-29)34-25-12-11-23(20-27(25)40-2)37-17-13-22(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,20-22H,3-4,7-8,13-19H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 599.20 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methoxy-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 11758267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).