tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate

C29H26Cl2N6O4 — CID 142621539

IUPACtert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(C#N)c4n3)cc2)C1
InChIInChI=1S/C29H26Cl2N6O4/c1-29(2,3)41-28(39)36-11-12-40-23(16-36)17-7-9-19(10-8-17)34-27-33-14-20-24(35-27)18(13-32)15-37(26(20)38)25-21(30)5-4-6-22(25)31/h4-10,14-15,23H,11-12,16H2,1-3H3,(H,33,34,35)
InChIKeyQAULFQSQUYKWCP-UHFFFAOYSA-N
MW593.47 g/mol
LogP6.01
Rot. Bonds4

About tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate

tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate (PubChem CID 142621539) has the molecular formula C29H26Cl2N6O4 and a molecular weight of 593.47 g/mol. Its IUPAC name is tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
PubChem CID142621539
Molecular FormulaC29H26Cl2N6O4
Molecular Weight593.47 g/mol
Exact Mass592.14
IUPAC Nametert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOC(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(C#N)c4n3)cc2)C1
InChIInChI=1S/C29H26Cl2N6O4/c1-29(2,3)41-28(39)36-11-12-40-23(16-36)17-7-9-19(10-8-17)34-27-33-14-20-24(35-27)18(13-32)15-37(26(20)38)25-21(30)5-4-6-22(25)31/h4-10,14-15,23H,11-12,16H2,1-3H3,(H,33,34,35)
InChIKeyQAULFQSQUYKWCP-UHFFFAOYSA-N
XLogP6.01
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.47
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate with MolForge

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Related Compounds

6-(2,6-dichlorophenyl)-5-oxo-2-[4-piperidin-4-yl-3-(2,2,2-trifluoroethyl)anilino]pyrido[4,3-d]pyrimidine-8-carbonitrile
CID 134183553
tert-butyl 2-[4-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]morpholine-4-carboxylate
CID 118141543
tert-butyl 2-phenylmorpholine-4-carboxylate
CID 58315777
tert-butyl 2-pyridin-3-ylmorpholine-4-carboxylate
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CID 58097888
tert-butyl 2-[4-[[1-(4-fluorophenyl)pyrazole-4-carbonyl]amino]phenyl]morpholine-4-carboxylate
CID 90048132
tert-butyl 2-[4-[[(E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoyl]amino]phenyl]morpholine-4-carboxylate
CID 167957191
tert-butyl (2S)-2-(6-amino-2-pyridinyl)morpholine-4-carboxylate
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6-(2,6-dichlorophenyl)-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-methylanilino]-8-(3-methoxyprop-1-ynyl)pyrido[4,3-d]pyrimidin-5-one
CID 142621528
tert-butyl 4-[4-[[6-(2,6-dichlorophenyl)-8-methyl-5-oxo-7H-pyrimido[4,5-d]pyrimidin-2-yl]amino]phenoxy]piperidine-1-carboxylate
CID 118164490
tert-butyl (2R)-2-[6-[[1-(2-methoxy-2-oxoethyl)pyrazol-4-yl]amino]-2-pyridinyl]morpholine-4-carboxylate
CID 125003737
tert-butyl 2-(1-hydroxypyridin-1-ium-4-yl)morpholine-4-carboxylate
CID 176950779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate (CID 142621539) is tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate is CC(C)(C)OC(=O)N1CCOC(c2ccc(Nc3ncc4c(=O)n(-c5c(Cl)cccc5Cl)cc(C#N)c4n3)cc2)C1.
What is the InChIKey of tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
The InChIKey is QAULFQSQUYKWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O4/c1-29(2,3)41-28(39)36-11-12-40-23(16-36)17-7-9-19(10-8-17)34-27-33-14-20-24(35-27)18(13-32)15-37(26(20)38)25-21(30)5-4-6-22(25)31/h4-10,14-15,23H,11-12,16H2,1-3H3,(H,33,34,35).
What are the key properties of tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate?
tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate has a molecular weight of 593.47 g/mol, XLogP of 6.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[8-cyano-6-(2,6-dichlorophenyl)-5-oxopyrido[4,3-d]pyrimidin-2-yl]amino]phenyl]morpholine-4-carboxylate is sourced from PubChem (CID 142621539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).