2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine

C110H123F3N24O7S — CID 158450871

About 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine

2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine (PubChem CID 158450871) has the molecular formula C110H123F3N24O7S and a molecular weight of 1982.42 g/mol. Its IUPAC name is 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine.

Molecular Properties

• Compound Name: 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine
• PubChem CID: 158450871
• Molecular Formula: C110H123F3N24O7S
• Molecular Weight: 1982.42 g/mol
• Exact Mass: 1980.97
• IUPAC Name: 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine
• SMILES: CC1CCC(n2c3ccccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)C(=O)O)C5)nc32)CC1.CC1CCC(n2c3ccccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1.CC1CCC(n2c3ccccc3c3cnc(Nc4ccc5c(n4)CCN(CCC(F)(F)F)C5)nc32)CC1.CC1CCC(n2c3ccccc3c3cnc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=O)C5)nc32)CC1
• InChI: InChI=1S/C28H31F3N6.C28H34N6O2S.C27H28N6O3.C27H30N6O2/c1-18-6-9-20(10-7-18)37-24-5-3-2-4-21(24)22-16-32-27(35-26(22)37)34-25-11-8-19-17-36(14-12-23(19)33-25)15-13-28(29,30)31;1-19-7-10-21(11-8-19)34-25-6-4-3-5-22(25)23-17-29-28(32-27(23)34)31-26-12-9-20-18-33(14-13-24(20)30-26)15-16-37(2,35)36;1-16-6-9-18(10-7-16)33-22-5-3-2-4-19(22)20-14-28-27(31-24(20)33)30-23-11-8-17-15-32(25(34)26(35)36)13-12-21(17)29-23;1-17-6-9-19(10-7-17)33-23-5-3-2-4-20(23)21-14-28-27(31-26(21)33)30-24-11-8-18-15-32(25(35)16-34)13-12-22(18)29-24/h2-5,8,11,16,18,20H,6-7,9-10,12-15,17H2,1H3,(H,32,33,34,35);3-6,9,12,17,19,21H,7-8,10-11,13-16,18H2,1-2H3,(H,29,30,31,32);2-5,8,11,14,16,18H,6-7,9-10,12-13,15H2,1H3,(H,35,36)(H,28,29,30,31);2-5,8,11,14,17,19,34H,6-7,9-10,12-13,15-16H2,1H3,(H,28,29,30,31)
• InChIKey: HDYSBIONXAGWGM-UHFFFAOYSA-N
• XLogP: 20.46
• TPSA: 361.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1982.42
LogP ≤ 5	20.46
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine?

The IUPAC name of 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine (CID 158450871) is 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine.

What is the SMILES notation for 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine?

The canonical SMILES for 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine is CC1CCC(n2c3ccccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)C(=O)O)C5)nc32)CC1.CC1CCC(n2c3ccccc3c3cnc(Nc4ccc5c(n4)CCN(C(=O)CO)C5)nc32)CC1.CC1CCC(n2c3ccccc3c3cnc(Nc4ccc5c(n4)CCN(CCC(F)(F)F)C5)nc32)CC1.CC1CCC(n2c3ccccc3c3cnc(Nc4ccc5c(n4)CCN(CCS(C)(=O)=O)C5)nc32)CC1.

What is the InChIKey of 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine?

The InChIKey is HDYSBIONXAGWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6.C28H34N6O2S.C27H28N6O3.C27H30N6O2/c1-18-6-9-20(10-7-18)37-24-5-3-2-4-21(24)22-16-32-27(35-26(22)37)34-25-11-8-19-17-36(14-12-23(19)33-25)15-13-28(29,30)31;1-19-7-10-21(11-8-19)34-25-6-4-3-5-22(25)23-17-29-28(32-27(23)34)31-26-12-9-20-18-33(14-13-24(20)30-26)15-16-37(2,35)36;1-16-6-9-18(10-7-16)33-22-5-3-2-4-19(22)20-14-28-27(31-24(20)33)30-23-11-8-17-15-32(25(34)26(35)36)13-12-21(17)29-23;1-17-6-9-19(10-7-17)33-23-5-3-2-4-20(23)21-14-28-27(31-26(21)33)30-24-11-8-18-15-32(25(35)16-34)13-12-22(18)29-24/h2-5,8,11,16,18,20H,6-7,9-10,12-15,17H2,1H3,(H,32,33,34,35);3-6,9,12,17,19,21H,7-8,10-11,13-16,18H2,1-2H3,(H,29,30,31,32);2-5,8,11,14,16,18H,6-7,9-10,12-13,15H2,1H3,(H,35,36)(H,28,29,30,31);2-5,8,11,14,17,19,34H,6-7,9-10,12-13,15-16H2,1H3,(H,28,29,30,31).

What are the key properties of 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine?

2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine has a molecular weight of 1982.42 g/mol, XLogP of 20.46, 18 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]ethanone;9-(4-methylcyclohexyl)-N-[6-(2-methylsulfonylethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine;2-[2-[[9-(4-methylcyclohexyl)pyrimido[4,5-b]indol-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-oxoacetic acid;9-(4-methylcyclohexyl)-N-[6-(3,3,3-trifluoropropyl)-7,8-dihydro-5H-1,6-naphthyridin-2-yl]pyrimido[4,5-b]indol-2-amine is sourced from PubChem (CID 158450871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).