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

C30H39ClN6O2S — CID 58235898

IUPAC5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2C)ncc1Cl
InChIInChI=1S/C30H39ClN6O2S/c1-3-19-40(38,39)28-10-6-5-9-27(28)33-29-25(31)21-32-30(35-29)34-26-12-11-24(20-22(26)2)37-17-13-23(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,20-21,23H,3-4,7-8,13-19H2,1-2H3,(H2,32,33,34,35)
InChIKeyFAKVVNZBPAFOCM-UHFFFAOYSA-N
MW583.20 g/mol
LogP6.56
Rot. Bonds9

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

5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 58235898) has the molecular formula C30H39ClN6O2S and a molecular weight of 583.20 g/mol. Its IUPAC name is 5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID58235898
Molecular FormulaC30H39ClN6O2S
Molecular Weight583.20 g/mol
Exact Mass582.25
IUPAC Name5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCCCS(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCC(N4CCCCC4)CC3)cc2C)ncc1Cl
InChIInChI=1S/C30H39ClN6O2S/c1-3-19-40(38,39)28-10-6-5-9-27(28)33-29-25(31)21-32-30(35-29)34-26-12-11-24(20-22(26)2)37-17-13-23(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,20-21,23H,3-4,7-8,13-19H2,1-2H3,(H2,32,33,34,35)
InChIKeyFAKVVNZBPAFOCM-UHFFFAOYSA-N
XLogP6.56
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.20
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[2-methyl-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-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine (CID 58235898) is 5-chloro-2-N-[2-methyl-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-methyl-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-methyl-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)cc2C)ncc1Cl.
What is the InChIKey of 5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is FAKVVNZBPAFOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39ClN6O2S/c1-3-19-40(38,39)28-10-6-5-9-27(28)33-29-25(31)21-32-30(35-29)34-26-12-11-24(20-22(26)2)37-17-13-23(14-18-37)36-15-7-4-8-16-36/h5-6,9-12,20-21,23H,3-4,7-8,13-19H2,1-2H3,(H2,32,33,34,35).
What are the key properties of 5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine?
5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 583.20 g/mol, XLogP of 6.56, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-N-[2-methyl-4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]-4-N-(2-propylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 58235898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).