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

C71H76ClF2N17O4 — CID 162096273

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

tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 162096273) has the molecular formula C71H76ClF2N17O4 and a molecular weight of 1304.95 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
• PubChem CID: 162096273
• Molecular Formula: C71H76ClF2N17O4
• Molecular Weight: 1304.95 g/mol
• Exact Mass: 1303.59
• IUPAC Name: tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1.CC(C)(C)OC(=O)N1CCc2nc(Cl)nc(NCCc3c[nH]c4ccccc34)c2C1.Fc1cncc(-c2nc3c(c(NCCc4c[nH]c5ccccc45)n2)CNCC3)c1
• InChI: InChI=1S/C27H29FN6O2.C22H26ClN5O2.C22H21FN6/c1-27(2,3)36-26(35)34-11-9-23-21(16-34)25(33-24(32-23)18-12-19(28)15-29-13-18)30-10-8-17-14-31-22-7-5-4-6-20(17)22;1-22(2,3)30-21(29)28-11-9-18-16(13-28)19(27-20(23)26-18)24-10-8-14-12-25-17-7-5-4-6-15(14)17;23-16-9-15(10-25-12-16)21-28-20-6-7-24-13-18(20)22(29-21)26-8-5-14-11-27-19-4-2-1-3-17(14)19/h4-7,12-15,31H,8-11,16H2,1-3H3,(H,30,32,33);4-7,12,25H,8-11,13H2,1-3H3,(H,24,26,27);1-4,9-12,24,27H,5-8,13H2,(H,26,28,29)
• InChIKey: ZEHCRWLYRCZFOU-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 257.69 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1304.95
LogP ≤ 5	13.13
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]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine?

The IUPAC name of tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine (CID 162096273) is tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine.

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

The canonical SMILES for tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCc2nc(-c3cncc(F)c3)nc(NCCc3c[nH]c4ccccc34)c2C1.CC(C)(C)OC(=O)N1CCc2nc(Cl)nc(NCCc3c[nH]c4ccccc34)c2C1.Fc1cncc(-c2nc3c(c(NCCc4c[nH]c5ccccc45)n2)CNCC3)c1.

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

The InChIKey is ZEHCRWLYRCZFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O2.C22H26ClN5O2.C22H21FN6/c1-27(2,3)36-26(35)34-11-9-23-21(16-34)25(33-24(32-23)18-12-19(28)15-29-13-18)30-10-8-17-14-31-22-7-5-4-6-20(17)22;1-22(2,3)30-21(29)28-11-9-18-16(13-28)19(27-20(23)26-18)24-10-8-14-12-25-17-7-5-4-6-15(14)17;23-16-9-15(10-25-12-16)21-28-20-6-7-24-13-18(20)22(29-21)26-8-5-14-11-27-19-4-2-1-3-17(14)19/h4-7,12-15,31H,8-11,16H2,1-3H3,(H,30,32,33);4-7,12,25H,8-11,13H2,1-3H3,(H,24,26,27);1-4,9-12,24,27H,5-8,13H2,(H,26,28,29).

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

tert-butyl 2-chloro-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 1304.95 g/mol, XLogP of 13.13, 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]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;tert-butyl 2-(5-fluoro-3-pyridinyl)-4-[2-(1H-indol-3-yl)ethylamino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate;2-(5-fluoro-3-pyridinyl)-N-[2-(1H-indol-3-yl)ethyl]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162096273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).