2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine

C29H32ClN7O4 — CID 130197260

About 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine

2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 130197260) has the molecular formula C29H32ClN7O4 and a molecular weight of 578.07 g/mol. Its IUPAC name is 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine
• PubChem CID: 130197260
• Molecular Formula: C29H32ClN7O4
• Molecular Weight: 578.07 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine
• SMILES: COc1cc(OCCN2CCOCC2)c(N)cc1Nc1nccc(Nc2ccc(OCc3ccccn3)c(Cl)c2)n1
• InChI: InChI=1S/C29H32ClN7O4/c1-38-27-18-26(40-15-12-37-10-13-39-14-11-37)23(31)17-24(27)35-29-33-9-7-28(36-29)34-20-5-6-25(22(30)16-20)41-19-21-4-2-3-8-32-21/h2-9,16-18H,10-15,19,31H2,1H3,(H2,33,34,35,36)
• InChIKey: FCWPBJNQPBXURU-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 128.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.07
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine?

The IUPAC name of 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine (CID 130197260) is 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine.

What is the SMILES notation for 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine?

The canonical SMILES for 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine is COc1cc(OCCN2CCOCC2)c(N)cc1Nc1nccc(Nc2ccc(OCc3ccccn3)c(Cl)c2)n1.

What is the InChIKey of 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine?

The InChIKey is FCWPBJNQPBXURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN7O4/c1-38-27-18-26(40-15-12-37-10-13-39-14-11-37)23(31)17-24(27)35-29-33-9-7-28(36-29)34-20-5-6-25(22(30)16-20)41-19-21-4-2-3-8-32-21/h2-9,16-18H,10-15,19,31H2,1H3,(H2,33,34,35,36).

What are the key properties of 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine?

2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 578.07 g/mol, XLogP of 4.89, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[5-amino-2-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]-4-N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 130197260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).