1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid

C28H31FN6O4 — CID 156778415

About 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid

1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 156778415) has the molecular formula C28H31FN6O4 and a molecular weight of 534.59 g/mol. Its IUPAC name is 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 156778415
• Molecular Formula: C28H31FN6O4
• Molecular Weight: 534.59 g/mol
• Exact Mass: 534.24
• IUPAC Name: 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid
• SMILES: CCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)O)CC4)nc3)c(N(C)C)c12
• InChI: InChI=1S/C28H31FN6O4/c1-7-35(26(38)39-27(2,3)4)19-11-16(29)10-17-20-22(34(5)6)18(14-30-23(20)33-21(17)19)15-12-31-24(32-13-15)28(8-9-28)25(36)37/h10-14H,7-9H2,1-6H3,(H,30,33)(H,36,37)
• InChIKey: KMPIHTQXJGETLW-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 124.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.59
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid (CID 156778415) is 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid is CCN(C(=O)OC(C)(C)C)c1cc(F)cc2c1[nH]c1ncc(-c3cnc(C4(C(=O)O)CC4)nc3)c(N(C)C)c12.

What is the InChIKey of 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid?

The InChIKey is KMPIHTQXJGETLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O4/c1-7-35(26(38)39-27(2,3)4)19-11-16(29)10-17-20-22(34(5)6)18(14-30-23(20)33-21(17)19)15-12-31-24(32-13-15)28(8-9-28)25(36)37/h10-14H,7-9H2,1-6H3,(H,30,33)(H,36,37).

What are the key properties of 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid?

1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 534.59 g/mol, XLogP of 5.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[4-(dimethylamino)-8-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-fluoro-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 156778415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).