tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid

C59H63Cl2F4N13O7 — CID 159032719

About tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid

tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid (PubChem CID 159032719) has the molecular formula C59H63Cl2F4N13O7 and a molecular weight of 1213.13 g/mol. Its IUPAC name is tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid
• PubChem CID: 159032719
• Molecular Formula: C59H63Cl2F4N13O7
• Molecular Weight: 1213.13 g/mol
• Exact Mass: 1211.43
• IUPAC Name: tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)n1cc(-c2ncc(F)c(N[C@H]3CCC[C@@H](N)C3)n2)c2cc(Cl)cc(F)c21.Cc1cnc(C(=O)C[C@@H]2CCC[C@H](Nc3nc(-c4cn(C(=O)OC(C)(C)C)c5c(F)cc(Cl)cc45)ncc3F)C2)cn1.Cc1cnc(C(=O)O)cn1
• InChI: InChI=1S/C30H31ClF2N6O3.C23H26ClF2N5O2.C6H6N2O2/c1-16-12-35-24(14-34-16)25(40)9-17-6-5-7-19(8-17)37-28-23(33)13-36-27(38-28)21-15-39(29(41)42-30(2,3)4)26-20(21)10-18(31)11-22(26)32;1-23(2,3)33-22(32)31-11-16(15-7-12(24)8-17(25)19(15)31)20-28-10-18(26)21(30-20)29-14-6-4-5-13(27)9-14;1-4-2-8-5(3-7-4)6(9)10/h10-15,17,19H,5-9H2,1-4H3,(H,36,37,38);7-8,10-11,13-14H,4-6,9,27H2,1-3H3,(H,28,29,30);2-3H,1H3,(H,9,10)/t17-,19+;13-,14+;/m11./s1
• InChIKey: JVBQMVYDCHWFMG-KNZUBLIASA-N
• XLogP: 13.13
• TPSA: 270.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1213.13
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid?

The IUPAC name of tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid (CID 159032719) is tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid.

What is the SMILES notation for tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid?

The canonical SMILES for tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid is CC(C)(C)OC(=O)n1cc(-c2ncc(F)c(N[C@H]3CCC[C@@H](N)C3)n2)c2cc(Cl)cc(F)c21.Cc1cnc(C(=O)C[C@@H]2CCC[C@H](Nc3nc(-c4cn(C(=O)OC(C)(C)C)c5c(F)cc(Cl)cc45)ncc3F)C2)cn1.Cc1cnc(C(=O)O)cn1.

What is the InChIKey of tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid?

The InChIKey is JVBQMVYDCHWFMG-KNZUBLIASA-N. The full InChI is InChI=1S/C30H31ClF2N6O3.C23H26ClF2N5O2.C6H6N2O2/c1-16-12-35-24(14-34-16)25(40)9-17-6-5-7-19(8-17)37-28-23(33)13-36-27(38-28)21-15-39(29(41)42-30(2,3)4)26-20(21)10-18(31)11-22(26)32;1-23(2,3)33-22(32)31-11-16(15-7-12(24)8-17(25)19(15)31)20-28-10-18(26)21(30-20)29-14-6-4-5-13(27)9-14;1-4-2-8-5(3-7-4)6(9)10/h10-15,17,19H,5-9H2,1-4H3,(H,36,37,38);7-8,10-11,13-14H,4-6,9,27H2,1-3H3,(H,28,29,30);2-3H,1H3,(H,9,10)/t17-,19+;13-,14+;/m11./s1.

What are the key properties of tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid?

tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid has a molecular weight of 1213.13 g/mol, XLogP of 13.13, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoropyrimidin-2-yl]-5-chloro-7-fluoroindole-1-carboxylate;tert-butyl 5-chloro-7-fluoro-3-[5-fluoro-4-[[(1S,3R)-3-[2-(5-methylpyrazin-2-yl)-2-oxoethyl]cyclohexyl]amino]pyrimidin-2-yl]indole-1-carboxylate;5-methylpyrazine-2-carboxylic acid is sourced from PubChem (CID 159032719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).