4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide

C46H41ClF2N10O3 — CID 146299173

About 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide

4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide (PubChem CID 146299173) has the molecular formula C46H41ClF2N10O3 and a molecular weight of 855.35 g/mol. Its IUPAC name is 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide
• PubChem CID: 146299173
• Molecular Formula: C46H41ClF2N10O3
• Molecular Weight: 855.35 g/mol
• Exact Mass: 854.30
• IUPAC Name: 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide
• SMILES: CC1CCn2c(c(Nc3ccnc4[nH]ccc34)cc(-c3cc(Cl)c(C4CNc5c(Nc6ccncc6C(=O)NCC6CC6)cc(-c6ccccc6F)c(=O)n5C4)cc3F)c2=O)N1
• InChI: InChI=1S/C46H41ClF2N10O3/c1-24-11-15-58-43(55-24)40(56-37-10-14-52-41-28(37)8-13-51-41)19-32(45(58)61)30-16-34(47)29(17-36(30)49)26-21-53-42-39(18-31(46(62)59(42)23-26)27-4-2-3-5-35(27)48)57-38-9-12-50-22-33(38)44(60)54-20-25-6-7-25/h2-5,8-10,12-14,16-19,22,24-26,53,55H,6-7,11,15,20-21,23H2,1H3,(H,50,57)(H,54,60)(H2,51,52,56)
• InChIKey: KQVBUJCWDHJCMC-UHFFFAOYSA-N
• XLogP: 8.59
• TPSA: 162.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	855.35
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide?

The IUPAC name of 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide (CID 146299173) is 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide?

The canonical SMILES for 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide is CC1CCn2c(c(Nc3ccnc4[nH]ccc34)cc(-c3cc(Cl)c(C4CNc5c(Nc6ccncc6C(=O)NCC6CC6)cc(-c6ccccc6F)c(=O)n5C4)cc3F)c2=O)N1.

What is the InChIKey of 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide?

The InChIKey is KQVBUJCWDHJCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H41ClF2N10O3/c1-24-11-15-58-43(55-24)40(56-37-10-14-52-41-28(37)8-13-51-41)19-32(45(58)61)30-16-34(47)29(17-36(30)49)26-21-53-42-39(18-31(46(62)59(42)23-26)27-4-2-3-5-35(27)48)57-38-9-12-50-22-33(38)44(60)54-20-25-6-7-25/h2-5,8-10,12-14,16-19,22,24-26,53,55H,6-7,11,15,20-21,23H2,1H3,(H,50,57)(H,54,60)(H2,51,52,56).

What are the key properties of 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide?

4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide has a molecular weight of 855.35 g/mol, XLogP of 8.59, 10 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[2-chloro-5-fluoro-4-[2-methyl-6-oxo-9-(1H-pyrrolo[2,3-b]pyridin-4-ylamino)-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-7-yl]phenyl]-7-(2-fluorophenyl)-6-oxo-1,2,3,4-tetrahydropyrido[1,2-a]pyrimidin-9-yl]amino]-N-(cyclopropylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 146299173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).