(7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide

C59H50Cl2FN15O3 — CID 87312281

About (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide

(7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide (PubChem CID 87312281) has the molecular formula C59H50Cl2FN15O3 and a molecular weight of 1107.05 g/mol. Its IUPAC name is (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide.

Molecular Properties

• Compound Name: (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide
• PubChem CID: 87312281
• Molecular Formula: C59H50Cl2FN15O3
• Molecular Weight: 1107.05 g/mol
• Exact Mass: 1105.36
• IUPAC Name: (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide
• SMILES: CN(C)C(=O)c1nc(-c2ccncc2)nc2c1c1cc(Cl)ccc1n2C.CN(C)C(=O)c1nc(-c2ccncc2)nc2c1c1ccc(F)cc1n2C.Cn1c2cc(Cl)ccc2c2c(C(=O)N3CCCC3)nc(-c3ccncc3)nc21
• InChI: InChI=1S/C21H18ClN5O.C19H16ClN5O.C19H16FN5O/c1-26-16-12-14(22)4-5-15(16)17-18(21(28)27-10-2-3-11-27)24-19(25-20(17)26)13-6-8-23-9-7-13;1-24(2)19(26)16-15-13-10-12(20)4-5-14(13)25(3)18(15)23-17(22-16)11-6-8-21-9-7-11;1-24(2)19(26)16-15-13-5-4-12(20)10-14(13)25(3)18(15)23-17(22-16)11-6-8-21-9-7-11/h4-9,12H,2-3,10-11H2,1H3;2*4-10H,1-3H3
• InChIKey: QRDOOWHWRBGJPR-UHFFFAOYSA-N
• XLogP: 10.64
• TPSA: 191.73 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1107.05
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide?

The IUPAC name of (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide (CID 87312281) is (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide.

What is the SMILES notation for (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide?

The canonical SMILES for (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide is CN(C)C(=O)c1nc(-c2ccncc2)nc2c1c1cc(Cl)ccc1n2C.CN(C)C(=O)c1nc(-c2ccncc2)nc2c1c1ccc(F)cc1n2C.Cn1c2cc(Cl)ccc2c2c(C(=O)N3CCCC3)nc(-c3ccncc3)nc21.

What is the InChIKey of (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide?

The InChIKey is QRDOOWHWRBGJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O.C19H16ClN5O.C19H16FN5O/c1-26-16-12-14(22)4-5-15(16)17-18(21(28)27-10-2-3-11-27)24-19(25-20(17)26)13-6-8-23-9-7-13;1-24(2)19(26)16-15-13-10-12(20)4-5-14(13)25(3)18(15)23-17(22-16)11-6-8-21-9-7-11;1-24(2)19(26)16-15-13-5-4-12(20)10-14(13)25(3)18(15)23-17(22-16)11-6-8-21-9-7-11/h4-9,12H,2-3,10-11H2,1H3;2*4-10H,1-3H3.

What are the key properties of (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide?

(7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide has a molecular weight of 1107.05 g/mol, XLogP of 10.64, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (7-chloro-9-methyl-2-pyridin-4-ylpyrimido[4,5-b]indol-4-yl)-pyrrolidin-1-ylmethanone;6-chloro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide;7-fluoro-N,N,9-trimethyl-2-pyridin-4-ylpyrimido[4,5-b]indole-4-carboxamide is sourced from PubChem (CID 87312281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).