tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C18H25N5O3 — CID 155038371

IUPACtert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H]1CC(=O)Nc2ncnc(N3CC4CC3CN4C(=O)OC(C)(C)C)c21
InChIInChI=1S/C18H25N5O3/c1-10-5-13(24)21-15-14(10)16(20-9-19-15)22-7-12-6-11(22)8-23(12)17(25)26-18(2,3)4/h9-12H,5-8H2,1-4H3,(H,19,20,21,24)/t10-,11?,12?/m1/s1
InChIKeyZFWHPVBHEFSKTC-VOMCLLRMSA-N
MW359.43 g/mol
LogP2.12
Rot. Bonds1

About tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 155038371) has the molecular formula C18H25N5O3 and a molecular weight of 359.43 g/mol. Its IUPAC name is tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID155038371
Molecular FormulaC18H25N5O3
Molecular Weight359.43 g/mol
Exact Mass359.20
IUPAC Nametert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESC[C@@H]1CC(=O)Nc2ncnc(N3CC4CC3CN4C(=O)OC(C)(C)C)c21
InChIInChI=1S/C18H25N5O3/c1-10-5-13(24)21-15-14(10)16(20-9-19-15)22-7-12-6-11(22)8-23(12)17(25)26-18(2,3)4/h9-12H,5-8H2,1-4H3,(H,19,20,21,24)/t10-,11?,12?/m1/s1
InChIKeyZFWHPVBHEFSKTC-VOMCLLRMSA-N
XLogP2.12
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-(3-fluoro-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 172906255
tert-butyl 5-(5-bromopyrimidin-2-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 66939922
tert-butyl (1R,4S)-5-[5-(hydroxycarbamoyl)pyrimidin-2-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 44538484
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl (1R,4R)-5-(3-methylphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 58388811
tert-butyl (1S,4S)-5-(4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166539290
tert-butyl 5-(3-fluorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 73320620
tert-butyl 5-[3-(4-chlorophenyl)-2-(2,4-dichlorophenyl)pyrazolo[4,3-d]pyrimidin-7-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 69429786
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl (1S,4S)-5-(2,7-dichloro-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 166069099
tert-butyl (1S,4S)-5-(bicyclo[1.1.0]butane-1-carbonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 167958617
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 155038371) is tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is C[C@@H]1CC(=O)Nc2ncnc(N3CC4CC3CN4C(=O)OC(C)(C)C)c21.
What is the InChIKey of tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is ZFWHPVBHEFSKTC-VOMCLLRMSA-N. The full InChI is InChI=1S/C18H25N5O3/c1-10-5-13(24)21-15-14(10)16(20-9-19-15)22-7-12-6-11(22)8-23(12)17(25)26-18(2,3)4/h9-12H,5-8H2,1-4H3,(H,19,20,21,24)/t10-,11?,12?/m1/s1.
What are the key properties of tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 359.43 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(5R)-5-methyl-7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 155038371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).