5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine

C24H29ClN6O2S — CID 143861921

About 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine

5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine (PubChem CID 143861921) has the molecular formula C24H29ClN6O2S and a molecular weight of 501.06 g/mol. Its IUPAC name is 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 143861921
• Molecular Formula: C24H29ClN6O2S
• Molecular Weight: 501.06 g/mol
• Exact Mass: 500.18
• IUPAC Name: 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(Nc2ncc(Cl)c(Nc3ccccc3NSC)n2)ccc1OCCN1CCCC1
• InChI: InChI=1S/C24H29ClN6O2S/c1-32-22-15-17(9-10-21(22)33-14-13-31-11-5-6-12-31)27-24-26-16-18(25)23(29-24)28-19-7-3-4-8-20(19)30-34-2/h3-4,7-10,15-16,30H,5-6,11-14H2,1-2H3,(H2,26,27,28,29)
• InChIKey: CVTFTLZDMOFNMS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 83.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.06
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
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-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine (CID 143861921) is 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine is COc1cc(Nc2ncc(Cl)c(Nc3ccccc3NSC)n2)ccc1OCCN1CCCC1.

What is the InChIKey of 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine?

The InChIKey is CVTFTLZDMOFNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClN6O2S/c1-32-22-15-17(9-10-21(22)33-14-13-31-11-5-6-12-31)27-24-26-16-18(25)23(29-24)28-19-7-3-4-8-20(19)30-34-2/h3-4,7-10,15-16,30H,5-6,11-14H2,1-2H3,(H2,26,27,28,29).

What are the key properties of 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine?

5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine has a molecular weight of 501.06 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-N-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143861921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).