5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal

C34H36Cl2N8O4 — CID 177214882

About 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal

5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal (PubChem CID 177214882) has the molecular formula C34H36Cl2N8O4 and a molecular weight of 691.62 g/mol. Its IUPAC name is 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal.

Molecular Properties

• Compound Name: 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal
• PubChem CID: 177214882
• Molecular Formula: C34H36Cl2N8O4
• Molecular Weight: 691.62 g/mol
• Exact Mass: 690.22
• IUPAC Name: 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal
• SMILES: CNC(CCC=O)CNCc1ccc(-c2cccc(-c3cccc(Nc4nc(C)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)nc1OC
• InChI: InChI=1S/C34H36Cl2N8O4/c1-19-39-30(27-31(40-19)43(3)34(47)44(4)33(27)46)41-26-13-7-11-23(29(26)36)22-10-6-12-24(28(22)35)25-15-14-20(32(42-25)48-5)17-38-18-21(37-2)9-8-16-45/h6-7,10-16,21,37-38H,8-9,17-18H2,1-5H3,(H,39,40,41)
• InChIKey: NEKRHAZCLFZCDB-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 145.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.62
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal?

The IUPAC name of 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal (CID 177214882) is 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal.

What is the SMILES notation for 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal?

The canonical SMILES for 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal is CNC(CCC=O)CNCc1ccc(-c2cccc(-c3cccc(Nc4nc(C)nc5c4c(=O)n(C)c(=O)n5C)c3Cl)c2Cl)nc1OC.

What is the InChIKey of 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal?

The InChIKey is NEKRHAZCLFZCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36Cl2N8O4/c1-19-39-30(27-31(40-19)43(3)34(47)44(4)33(27)46)41-26-13-7-11-23(29(26)36)22-10-6-12-24(28(22)35)25-15-14-20(32(42-25)48-5)17-38-18-21(37-2)9-8-16-45/h6-7,10-16,21,37-38H,8-9,17-18H2,1-5H3,(H,39,40,41).

What are the key properties of 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal?

5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal has a molecular weight of 691.62 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[2-chloro-3-[2-chloro-3-[(1,3,7-trimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)amino]phenyl]phenyl]-2-methoxy-3-pyridinyl]methylamino]-4-(methylamino)pentanal is sourced from PubChem (CID 177214882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).