tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

C71H78ClN17O4 — CID 162063274

About tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 162063274) has the molecular formula C71H78ClN17O4 and a molecular weight of 1268.97 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 162063274
• Molecular Formula: C71H78ClN17O4
• Molecular Weight: 1268.97 g/mol
• Exact Mass: 1267.61
• IUPAC Name: tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCc2c(nc(-c3cccnc3)nc2NCCc2c[nH]c3ccccc23)C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1.c1cncc(-c2nc3c(c(NCCc4c[nH]c5ccccc45)n2)CCNC3)c1
• InChI: InChI=1S/C27H30N6O2.C22H26ClN5O2.C22H22N6/c1-27(2,3)35-26(34)33-14-11-21-23(17-33)31-24(19-7-6-12-28-15-19)32-25(21)29-13-10-18-16-30-22-9-5-4-8-20(18)22;1-22(2,3)30-21(29)28-11-9-16-18(13-28)26-20(23)27-19(16)24-10-8-14-12-25-17-7-5-4-6-15(14)17;1-2-6-19-17(5-1)15(13-26-19)7-11-25-22-18-8-10-24-14-20(18)27-21(28-22)16-4-3-9-23-12-16/h4-9,12,15-16,30H,10-11,13-14,17H2,1-3H3,(H,29,31,32);4-7,12,25H,8-11,13H2,1-3H3,(H,24,26,27);1-6,9,12-13,24,26H,7-8,10-11,14H2,(H,25,27,28)
• InChIKey: ZACUSQRRSSVCEG-UHFFFAOYSA-N
• XLogP: 12.85
• TPSA: 257.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.97
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 162063274) is tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The canonical SMILES for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCc2c(nc(-c3cccnc3)nc2NCCc2c[nH]c3ccccc23)C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3ccccc23)C1.c1cncc(-c2nc3c(c(NCCc4c[nH]c5ccccc45)n2)CCNC3)c1.

What is the InChIKey of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

The InChIKey is ZACUSQRRSSVCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2.C22H26ClN5O2.C22H22N6/c1-27(2,3)35-26(34)33-14-11-21-23(17-33)31-24(19-7-6-12-28-15-19)32-25(21)29-13-10-18-16-30-22-9-5-4-8-20(18)22;1-22(2,3)30-21(29)28-11-9-16-18(13-28)26-20(23)27-19(16)24-10-8-14-12-25-17-7-5-4-6-15(14)17;1-2-6-19-17(5-1)15(13-26-19)7-11-25-22-18-8-10-24-14-20(18)27-21(28-22)16-4-3-9-23-12-16/h4-9,12,15-16,30H,10-11,13-14,17H2,1-3H3,(H,29,31,32);4-7,12,25H,8-11,13H2,1-3H3,(H,24,26,27);1-6,9,12-13,24,26H,7-8,10-11,14H2,(H,25,27,28).

What are the key properties of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine?

tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 1268.97 g/mol, XLogP of 12.85, 14 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(1H-indol-3-yl)ethylamino]-2-pyridin-3-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(1H-indol-3-yl)ethyl]-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162063274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).