3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea

C30H33ClN8O4 — CID 155560392

About 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea

3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea (PubChem CID 155560392) has the molecular formula C30H33ClN8O4 and a molecular weight of 605.10 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea.

Molecular Properties

• Compound Name: 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
• PubChem CID: 155560392
• Molecular Formula: C30H33ClN8O4
• Molecular Weight: 605.10 g/mol
• Exact Mass: 604.23
• IUPAC Name: 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea
• SMILES: COc1cc(NC(=O)N(C)Cc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1
• InChI: InChI=1S/C30H33ClN8O4/c1-38(19-20-5-4-10-32-17-20)30(40)35-22-6-8-24(26(15-22)41-2)36-29-33-18-23(31)28(37-29)34-21-7-9-25(27(16-21)42-3)39-11-13-43-14-12-39/h4-10,15-18H,11-14,19H2,1-3H3,(H,35,40)(H2,33,34,36,37)
• InChIKey: OMPWEEDIMNWBIN-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 126.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.10
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea?

The IUPAC name of 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea (CID 155560392) is 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea.

What is the SMILES notation for 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea?

The canonical SMILES for 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea is COc1cc(NC(=O)N(C)Cc2cccnc2)ccc1Nc1ncc(Cl)c(Nc2ccc(N3CCOCC3)c(OC)c2)n1.

What is the InChIKey of 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea?

The InChIKey is OMPWEEDIMNWBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN8O4/c1-38(19-20-5-4-10-32-17-20)30(40)35-22-6-8-24(26(15-22)41-2)36-29-33-18-23(31)28(37-29)34-21-7-9-25(27(16-21)42-3)39-11-13-43-14-12-39/h4-10,15-18H,11-14,19H2,1-3H3,(H,35,40)(H2,33,34,36,37).

What are the key properties of 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea?

3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea has a molecular weight of 605.10 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-chloro-4-(3-methoxy-4-morpholin-4-ylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]-1-methyl-1-(pyridin-3-ylmethyl)urea is sourced from PubChem (CID 155560392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).