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

C29H31Cl2N9O3 — CID 24815484

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

2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (PubChem CID 24815484) has the molecular formula C29H31Cl2N9O3 and a molecular weight of 624.53 g/mol. Its IUPAC name is 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[5-(2-morpholin-4-ylethyl)-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-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 24815484
• Molecular Formula: C29H31Cl2N9O3
• Molecular Weight: 624.53 g/mol
• Exact Mass: 623.19
• IUPAC Name: 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• SMILES: CCNC(=O)c1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(Nc3ccc(CCN4CCOCC4)cn3)ncn2)c1Cl
• InChI: InChI=1S/C29H31Cl2N9O3/c1-3-33-29(41)19-12-22(42-2)26(31)27(25(19)30)39-28-20(15-32-16-37-28)21-13-24(36-17-35-21)38-23-5-4-18(14-34-23)6-7-40-8-10-43-11-9-40/h4-5,12-17H,3,6-11H2,1-2H3,(H,33,41)(H,32,37,39)(H,34,35,36,38)
• InChIKey: QJYZYWPHYHHZCQ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 139.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.53
LogP ≤ 5	4.76
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-[[5-(2-morpholin-4-ylethyl)-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-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (CID 24815484) is 2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[5-(2-morpholin-4-ylethyl)-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-[[5-(2-morpholin-4-ylethyl)-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-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is CCNC(=O)c1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(Nc3ccc(CCN4CCOCC4)cn3)ncn2)c1Cl.

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

The InChIKey is QJYZYWPHYHHZCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N9O3/c1-3-33-29(41)19-12-22(42-2)26(31)27(25(19)30)39-28-20(15-32-16-37-28)21-13-24(36-17-35-21)38-23-5-4-18(14-34-23)6-7-40-8-10-43-11-9-40/h4-5,12-17H,3,6-11H2,1-2H3,(H,33,41)(H,32,37,39)(H,34,35,36,38).

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

2,4-dichloro-N-ethyl-5-methoxy-3-[[5-[6-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 624.53 g/mol, XLogP of 4.76, 11 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-[[5-(2-morpholin-4-ylethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 24815484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).