5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine

C24H31ClN8S — CID 143003286

About 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine (PubChem CID 143003286) has the molecular formula C24H31ClN8S and a molecular weight of 499.09 g/mol. Its IUPAC name is 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 143003286
• Molecular Formula: C24H31ClN8S
• Molecular Weight: 499.09 g/mol
• Exact Mass: 498.21
• IUPAC Name: 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine
• SMILES: Cc1nc(N2CCC(N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2SN(C)C)n1
• InChI: InChI=1S/C24H31ClN8S/c1-16-19(10-11-22(27-16)33-13-12-17(15-33)31(2)3)29-24-26-14-18(25)23(30-24)28-20-8-6-7-9-21(20)34-32(4)5/h6-11,14,17H,12-13,15H2,1-5H3,(H2,26,28,29,30)
• InChIKey: OYSZKECLDBEWCA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 72.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.09
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine (CID 143003286) is 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine is Cc1nc(N2CCC(N(C)C)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2SN(C)C)n1.

What is the InChIKey of 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?

The InChIKey is OYSZKECLDBEWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN8S/c1-16-19(10-11-22(27-16)33-13-12-17(15-33)31(2)3)29-24-26-14-18(25)23(30-24)28-20-8-6-7-9-21(20)34-32(4)5/h6-11,14,17H,12-13,15H2,1-5H3,(H2,26,28,29,30).

What are the key properties of 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine?

5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 499.09 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[6-[3-(dimethylamino)pyrrolidin-1-yl]-2-methyl-3-pyridinyl]-4-N-[2-(dimethylaminosulfanyl)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143003286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).