N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

C47H41ClFN10O4+ — CID 123807682

About N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine

N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (PubChem CID 123807682) has the molecular formula C47H41ClFN10O4+ and a molecular weight of 864.36 g/mol. Its IUPAC name is N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

Molecular Properties

• Compound Name: N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
• PubChem CID: 123807682
• Molecular Formula: C47H41ClFN10O4+
• Molecular Weight: 864.36 g/mol
• Exact Mass: 863.30
• IUPAC Name: N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine
• SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cccc(C[n+]4oc(C)c(-c5cc6[nH]c7nc(C)nc(Nc8cccc(Cl)c8F)c7c6cc5OC)c4C)c3)c12
• InChI: InChI=1S/C47H41ClFN10O4/c1-21-39(23(3)62-58-21)31-16-35-29(18-37(31)60-7)41-44(50-25(5)52-46(41)56-35)54-28-12-9-11-27(15-28)20-59-22(2)40(24(4)63-59)32-17-36-30(19-38(32)61-8)42-45(51-26(6)53-47(42)57-36)55-34-14-10-13-33(48)43(34)49/h9-19H,20H2,1-8H3,(H2,50,52,54,56)(H2,51,53,55,57)/q+1
• InChIKey: RCIQCWNHFPTGRU-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 168.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	864.36
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?

The IUPAC name of N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine (CID 123807682) is N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine.

What is the SMILES notation for N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?

The canonical SMILES for N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(Nc3cccc(C[n+]4oc(C)c(-c5cc6[nH]c7nc(C)nc(Nc8cccc(Cl)c8F)c7c6cc5OC)c4C)c3)c12.

What is the InChIKey of N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?

The InChIKey is RCIQCWNHFPTGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H41ClFN10O4/c1-21-39(23(3)62-58-21)31-16-35-29(18-37(31)60-7)41-44(50-25(5)52-46(41)56-35)54-28-12-9-11-27(15-28)20-59-22(2)40(24(4)63-59)32-17-36-30(19-38(32)61-8)42-45(51-26(6)53-47(42)57-36)55-34-14-10-13-33(48)43(34)49/h9-19H,20H2,1-8H3,(H2,50,52,54,56)(H2,51,53,55,57)/q+1.

What are the key properties of N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine?

N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine has a molecular weight of 864.36 g/mol, XLogP of 10.93, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-(3-chloro-2-fluoroanilino)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-7-yl]-3,5-dimethyl-1,2-oxazol-2-ium-2-yl]methyl]phenyl]-7-(3,5-dimethyl-1,2-oxazol-4-yl)-6-methoxy-2-methyl-9H-pyrimido[4,5-b]indol-4-amine is sourced from PubChem (CID 123807682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).