tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

C31H43Cl2N7O4 — CID 68999987

IUPACtert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N3CCC(C(=O)NCCN4CCOCC4)CC3)nc(NCc3ccc(Cl)cc3Cl)c2C1
InChIInChI=1S/C31H43Cl2N7O4/c1-31(2,3)44-30(42)40-12-8-26-24(20-40)27(35-19-22-4-5-23(32)18-25(22)33)37-29(36-26)39-10-6-21(7-11-39)28(41)34-9-13-38-14-16-43-17-15-38/h4-5,18,21H,6-17,19-20H2,1-3H3,(H,34,41)(H,35,36,37)
InChIKeyAXXSTIGGEGWHRI-UHFFFAOYSA-N
MW648.64 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate

tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (PubChem CID 68999987) has the molecular formula C31H43Cl2N7O4 and a molecular weight of 648.64 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
PubChem CID68999987
Molecular FormulaC31H43Cl2N7O4
Molecular Weight648.64 g/mol
Exact Mass647.28
IUPAC Nametert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(N3CCC(C(=O)NCCN4CCOCC4)CC3)nc(NCc3ccc(Cl)cc3Cl)c2C1
InChIInChI=1S/C31H43Cl2N7O4/c1-31(2,3)44-30(42)40-12-8-26-24(20-40)27(35-19-22-4-5-23(32)18-25(22)33)37-29(36-26)39-10-6-21(7-11-39)28(41)34-9-13-38-14-16-43-17-15-38/h4-5,18,21H,6-17,19-20H2,1-3H3,(H,34,41)(H,35,36,37)
InChIKeyAXXSTIGGEGWHRI-UHFFFAOYSA-N
XLogP4.35
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.64
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate (CID 68999987) is tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(N3CCC(C(=O)NCCN4CCOCC4)CC3)nc(NCc3ccc(Cl)cc3Cl)c2C1.
What is the InChIKey of tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
The InChIKey is AXXSTIGGEGWHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43Cl2N7O4/c1-31(2,3)44-30(42)40-12-8-26-24(20-40)27(35-19-22-4-5-23(32)18-25(22)33)37-29(36-26)39-10-6-21(7-11-39)28(41)34-9-13-38-14-16-43-17-15-38/h4-5,18,21H,6-17,19-20H2,1-3H3,(H,34,41)(H,35,36,37).
What are the key properties of tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate?
tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate has a molecular weight of 648.64 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-dichlorophenyl)methylamino]-2-[4-(2-morpholin-4-ylethylcarbamoyl)piperidin-1-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 68999987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).