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

C83H88Cl3F5N20O6 — CID 159590118

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

tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (PubChem CID 159590118) has the molecular formula C83H88Cl3F5N20O6 and a molecular weight of 1663.10 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• PubChem CID: 159590118
• Molecular Formula: C83H88Cl3F5N20O6
• Molecular Weight: 1663.10 g/mol
• Exact Mass: 1660.62
• IUPAC Name: tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
• SMILES: CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(-c3cncc(F)c3)nc2NCCc2c[nH]c3cc(F)ccc23)C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3cc(F)ccc23)C1.Fc1cncc(-c2nc3c(c(NCCc4c[nH]c5cc(F)ccc45)n2)CCNC3)c1
• InChI: InChI=1S/C27H28F2N6O2.C22H25ClFN5O2.C22H20F2N6.C12H15Cl2N3O2/c1-27(2,3)37-26(36)35-9-7-21-23(15-35)33-24(17-10-19(29)14-30-12-17)34-25(21)31-8-6-16-13-32-22-11-18(28)4-5-20(16)22;1-22(2,3)31-21(30)29-9-7-16-18(12-29)27-20(23)28-19(16)25-8-6-13-11-26-17-10-14(24)4-5-15(13)17;23-15-1-2-17-13(10-28-19(17)8-15)3-6-27-22-18-4-5-25-12-20(18)29-21(30-22)14-7-16(24)11-26-9-14;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13/h4-5,10-14,32H,6-9,15H2,1-3H3,(H,31,33,34);4-5,10-11,26H,6-9,12H2,1-3H3,(H,25,27,28);1-2,7-11,25,28H,3-6,12H2,(H,27,29,30);4-6H2,1-3H3
• InChIKey: MKCZMHQJFZSOKQ-UHFFFAOYSA-N
• XLogP: 16.62
• TPSA: 313.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1663.10
LogP ≤ 5	16.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine (CID 159590118) is tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine.

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

The canonical SMILES for tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is CC(C)(C)OC(=O)N1CCc2c(Cl)nc(Cl)nc2C1.CC(C)(C)OC(=O)N1CCc2c(nc(-c3cncc(F)c3)nc2NCCc2c[nH]c3cc(F)ccc23)C1.CC(C)(C)OC(=O)N1CCc2c(nc(Cl)nc2NCCc2c[nH]c3cc(F)ccc23)C1.Fc1cncc(-c2nc3c(c(NCCc4c[nH]c5cc(F)ccc45)n2)CCNC3)c1.

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

The InChIKey is MKCZMHQJFZSOKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N6O2.C22H25ClFN5O2.C22H20F2N6.C12H15Cl2N3O2/c1-27(2,3)37-26(36)35-9-7-21-23(15-35)33-24(17-10-19(29)14-30-12-17)34-25(21)31-8-6-16-13-32-22-11-18(28)4-5-20(16)22;1-22(2,3)31-21(30)29-9-7-16-18(12-29)27-20(23)28-19(16)25-8-6-13-11-26-17-10-14(24)4-5-15(13)17;23-15-1-2-17-13(10-28-19(17)8-15)3-6-27-22-18-4-5-25-12-20(18)29-21(30-22)14-7-16(24)11-26-9-14;1-12(2,3)19-11(18)17-5-4-7-8(6-17)15-10(14)16-9(7)13/h4-5,10-14,32H,6-9,15H2,1-3H3,(H,31,33,34);4-5,10-11,26H,6-9,12H2,1-3H3,(H,25,27,28);1-2,7-11,25,28H,3-6,12H2,(H,27,29,30);4-6H2,1-3H3.

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

tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 1663.10 g/mol, XLogP of 16.62, 14 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-chloro-4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 2,4-dichloro-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;tert-butyl 4-[2-(6-fluoro-1H-indol-3-yl)ethylamino]-2-(5-fluoro-3-pyridinyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate;N-[2-(6-fluoro-1H-indol-3-yl)ethyl]-2-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 159590118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).