tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

C36H42N8O4 — CID 131743678

IUPACtert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ccc(CN2CCc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(Nc4cccc(-c5ncccn5)c4)c3C2=O)cc1
InChIInChI=1S/C36H42N8O4/c1-36(2,3)48-35(46)42-28-12-6-5-11-27(28)40-34-41-29-17-20-44(22-23-13-15-26(47-4)16-14-23)33(45)30(29)32(43-34)39-25-10-7-9-24(21-25)31-37-18-8-19-38-31/h7-10,13-16,18-19,21,27-28H,5-6,11-12,17,20,22H2,1-4H3,(H,42,46)(H2,39,40,41,43)/t27-,28+/m1/s1
InChIKeyRNLWAQDNUOYKOE-IZLXSDGUSA-N
MW650.78 g/mol
LogP6.13
Rot. Bonds9

About tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (PubChem CID 131743678) has the molecular formula C36H42N8O4 and a molecular weight of 650.78 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
PubChem CID131743678
Molecular FormulaC36H42N8O4
Molecular Weight650.78 g/mol
Exact Mass650.33
IUPAC Nametert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate
SMILESCOc1ccc(CN2CCc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(Nc4cccc(-c5ncccn5)c4)c3C2=O)cc1
InChIInChI=1S/C36H42N8O4/c1-36(2,3)48-35(46)42-28-12-6-5-11-27(28)40-34-41-29-17-20-44(22-23-13-15-26(47-4)16-14-23)33(45)30(29)32(43-34)39-25-10-7-9-24(21-25)31-37-18-8-19-38-31/h7-10,13-16,18-19,21,27-28H,5-6,11-12,17,20,22H2,1-4H3,(H,42,46)(H2,39,40,41,43)/t27-,28+/m1/s1
InChIKeyRNLWAQDNUOYKOE-IZLXSDGUSA-N
XLogP6.13
TPSA143.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.78
LogP ≤ 56.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate (CID 131743678) is tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is COc1ccc(CN2CCc3nc(N[C@@H]4CCCC[C@@H]4NC(=O)OC(C)(C)C)nc(Nc4cccc(-c5ncccn5)c4)c3C2=O)cc1.
What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
The InChIKey is RNLWAQDNUOYKOE-IZLXSDGUSA-N. The full InChI is InChI=1S/C36H42N8O4/c1-36(2,3)48-35(46)42-28-12-6-5-11-27(28)40-34-41-29-17-20-44(22-23-13-15-26(47-4)16-14-23)33(45)30(29)32(43-34)39-25-10-7-9-24(21-25)31-37-18-8-19-38-31/h7-10,13-16,18-19,21,27-28H,5-6,11-12,17,20,22H2,1-4H3,(H,42,46)(H2,39,40,41,43)/t27-,28+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate?
tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate has a molecular weight of 650.78 g/mol, XLogP of 6.13, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-[[6-[(4-methoxyphenyl)methyl]-5-oxo-4-(3-pyrimidin-2-ylanilino)-7,8-dihydropyrido[4,3-d]pyrimidin-2-yl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 131743678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).