tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C36H37ClN10O2 — CID 123197177

IUPACtert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(-c3ccnc(-c4ccnc(CCNc5nc(-c6ccncc6)nc6c5CNCC6)c4)c3)nc(Cl)c2C1
InChIInChI=1S/C36H37ClN10O2/c1-36(2,3)49-35(48)47-17-10-29-27(21-47)31(37)45-33(44-29)24-7-15-41-30(19-24)23-6-14-40-25(18-23)8-16-42-34-26-20-39-13-9-28(26)43-32(46-34)22-4-11-38-12-5-22/h4-7,11-12,14-15,18-19,39H,8-10,13,16-17,20-21H2,1-3H3,(H,42,43,46)
InChIKeyPKMGJOFBJCLSFM-UHFFFAOYSA-N
MW677.21 g/mol
LogP5.70
Rot. Bonds7

About tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 123197177) has the molecular formula C36H37ClN10O2 and a molecular weight of 677.21 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID123197177
Molecular FormulaC36H37ClN10O2
Molecular Weight677.21 g/mol
Exact Mass676.28
IUPAC Nametert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(-c3ccnc(-c4ccnc(CCNc5nc(-c6ccncc6)nc6c5CNCC6)c4)c3)nc(Cl)c2C1
InChIInChI=1S/C36H37ClN10O2/c1-36(2,3)49-35(48)47-17-10-29-27(21-47)31(37)45-33(44-29)24-7-15-41-30(19-24)23-6-14-40-25(18-23)8-16-42-34-26-20-39-13-9-28(26)43-32(46-34)22-4-11-38-12-5-22/h4-7,11-12,14-15,18-19,39H,8-10,13,16-17,20-21H2,1-3H3,(H,42,43,46)
InChIKeyPKMGJOFBJCLSFM-UHFFFAOYSA-N
XLogP5.70
TPSA143.83 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500677.21
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[2-({[6-(2,6-dichlorophenyl)-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}pyrido[2,3-d]pyrimidin-7-yl]carbamoyl}amino)ethyl]carbamate
CID 5328160
N-phenyl-2-pyridin-4-yl-4-(2-pyridin-2-ylethylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 50944015
4-(2-chlorophenyl)-N-(3-ethylphenyl)-2-(pyridin-3-yl)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54586410
Tert-butyl 4-(5'-chloro-6-(3-fluorobenzylamino)-2,4'-bipyridin-2'-yl-amino)piperidine-1-carboxylate
CID 66936988
Tert-butyl 4-[5-[2-[6-amino-5-(4-chlorophenyl)pyrimidin-4-yl]ethynyl]-2-pyridinyl]piperazine-1-carboxylate
CID 44423527
N-(3-chlorophenyl)-2-(pyridin-3-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54587430
4-[methyl(2-pyridin-2-ylethyl)amino]-N,2-dipyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71452326
4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71452327
tert-butyl 4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 71454111
N-tert-butyl-4-[methyl(2-pyridin-2-ylethyl)amino]-2-pyridin-4-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71457642
4-[methyl(2-pyridin-2-ylethyl)amino]-N-phenyl-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 71459538
N-[1-[6-[(4-chlorophenyl)methyl]-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]piperidin-4-yl]acetamide
CID 127042856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 123197177) is tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(-c3ccnc(-c4ccnc(CCNc5nc(-c6ccncc6)nc6c5CNCC6)c4)c3)nc(Cl)c2C1.
What is the InChIKey of tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is PKMGJOFBJCLSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37ClN10O2/c1-36(2,3)49-35(48)47-17-10-29-27(21-47)31(37)45-33(44-29)24-7-15-41-30(19-24)23-6-14-40-25(18-23)8-16-42-34-26-20-39-13-9-28(26)43-32(46-34)22-4-11-38-12-5-22/h4-7,11-12,14-15,18-19,39H,8-10,13,16-17,20-21H2,1-3H3,(H,42,43,46).
What are the key properties of tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 677.21 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-2-[2-[2-[2-[(2-pyridin-4-yl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-4-pyridinyl]-4-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 123197177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).