2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide

C28H29Cl2N9O3 — CID 24815485

About 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide

2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (PubChem CID 24815485) has the molecular formula C28H29Cl2N9O3 and a molecular weight of 610.51 g/mol. Its IUPAC name is 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 24815485
• Molecular Formula: C28H29Cl2N9O3
• Molecular Weight: 610.51 g/mol
• Exact Mass: 609.18
• IUPAC Name: 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• SMILES: CCNC(=O)c1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(Nc3cc(CN4CCOCC4)ccn3)ncn2)c1Cl
• InChI: InChI=1S/C28H29Cl2N9O3/c1-3-32-28(40)18-11-21(41-2)25(30)26(24(18)29)38-27-19(13-31-15-36-27)20-12-23(35-16-34-20)37-22-10-17(4-5-33-22)14-39-6-8-42-9-7-39/h4-5,10-13,15-16H,3,6-9,14H2,1-2H3,(H,32,40)(H,31,36,38)(H,33,34,35,37)
• InChIKey: CYUUUFLXAZFEMI-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 139.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.51
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (CID 24815485) is 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is CCNC(=O)c1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(Nc3cc(CN4CCOCC4)ccn3)ncn2)c1Cl.

What is the InChIKey of 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The InChIKey is CYUUUFLXAZFEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N9O3/c1-3-32-28(40)18-11-21(41-2)25(30)26(24(18)29)38-27-19(13-31-15-36-27)20-12-23(35-16-34-20)37-22-10-17(4-5-33-22)14-39-6-8-42-9-7-39/h4-5,10-13,15-16H,3,6-9,14H2,1-2H3,(H,32,40)(H,31,36,38)(H,33,34,35,37).

What are the key properties of 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 610.51 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 24815485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).