[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

C29H30F2N8O — CID 130196820

About [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone

[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (PubChem CID 130196820) has the molecular formula C29H30F2N8O and a molecular weight of 544.61 g/mol. Its IUPAC name is [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

Molecular Properties

• Compound Name: [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
• PubChem CID: 130196820
• Molecular Formula: C29H30F2N8O
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.25
• IUPAC Name: [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone
• SMILES: Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)[C@@H]4CCCN4C)C5)ncc3F)cc2n1C1CC1
• InChI: InChI=1S/C29H30F2N8O/c1-16-33-27-20(30)12-18(13-24(27)39(16)19-6-7-19)26-21(31)14-32-29(36-26)35-25-8-5-17-15-38(11-9-22(17)34-25)28(40)23-4-3-10-37(23)2/h5,8,12-14,19,23H,3-4,6-7,9-11,15H2,1-2H3,(H,32,34,35,36)/t23-/m0/s1
• InChIKey: KYMNNSMBWCZWCF-QHCPKHFHSA-N
• XLogP: 4.53
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?

The IUPAC name of [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone (CID 130196820) is [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone.

What is the SMILES notation for [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?

The canonical SMILES for [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C(=O)[C@@H]4CCCN4C)C5)ncc3F)cc2n1C1CC1.

What is the InChIKey of [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?

The InChIKey is KYMNNSMBWCZWCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H30F2N8O/c1-16-33-27-20(30)12-18(13-24(27)39(16)19-6-7-19)26-21(31)14-32-29(36-26)35-25-8-5-17-15-38(11-9-22(17)34-25)28(40)23-4-3-10-37(23)2/h5,8,12-14,19,23H,3-4,6-7,9-11,15H2,1-2H3,(H,32,34,35,36)/t23-/m0/s1.

What are the key properties of [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone?

[2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone has a molecular weight of 544.61 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-(3-cyclopropyl-7-fluoro-2-methylbenzimidazol-5-yl)-5-fluoropyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2S)-1-methylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 130196820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).