N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide

C27H28ClN9O2 — CID 44528846

About N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide

N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide (PubChem CID 44528846) has the molecular formula C27H28ClN9O2 and a molecular weight of 546.04 g/mol. Its IUPAC name is N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide.

Molecular Properties

• Compound Name: N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide
• PubChem CID: 44528846
• Molecular Formula: C27H28ClN9O2
• Molecular Weight: 546.04 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide
• SMILES: CC(=O)NCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3C2)n1
• InChI: InChI=1S/C27H28ClN9O2/c1-18(38)29-11-12-32-27-31-10-7-25(36-27)37-13-8-23-21(15-37)26(34-17-33-23)35-19-5-6-24(22(28)14-19)39-16-20-4-2-3-9-30-20/h2-7,9-10,14,17H,8,11-13,15-16H2,1H3,(H,29,38)(H,31,32,36)(H,33,34,35)
• InChIKey: HFHXINNZCHMDEE-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 130.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.04
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide?

The IUPAC name of N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide (CID 44528846) is N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide.

What is the SMILES notation for N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide?

The canonical SMILES for N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nccc(N2CCc3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c3C2)n1.

What is the InChIKey of N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide?

The InChIKey is HFHXINNZCHMDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN9O2/c1-18(38)29-11-12-32-27-31-10-7-25(36-27)37-13-8-23-21(15-37)26(34-17-33-23)35-19-5-6-24(22(28)14-19)39-16-20-4-2-3-9-30-20/h2-7,9-10,14,17H,8,11-13,15-16H2,1H3,(H,29,38)(H,31,32,36)(H,33,34,35).

What are the key properties of N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide?

N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide has a molecular weight of 546.04 g/mol, XLogP of 3.75, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]pyrimidin-2-yl]amino]ethyl]acetamide is sourced from PubChem (CID 44528846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).