tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C20H25N5O3 — CID 71128982

IUPACtert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCn1c(NC2C3CN(C(=O)OC(C)(C)C)C[C@@H]32)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C20H25N5O3/c1-20(2,3)28-19(27)25-10-13-14(11-25)17(13)23-18-22-15(9-16(26)24(18)4)12-5-7-21-8-6-12/h5-9,13-14,17H,10-11H2,1-4H3,(H,22,23)/t13-,14?,17?/m0/s1
InChIKeySEVKTFYCBBZRPI-CBCUQQMYSA-N
MW383.45 g/mol
LogP2.12
Rot. Bonds3

About tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 71128982) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID71128982
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Nametert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCn1c(NC2C3CN(C(=O)OC(C)(C)C)C[C@@H]32)nc(-c2ccncc2)cc1=O
InChIInChI=1S/C20H25N5O3/c1-20(2,3)28-19(27)25-10-13-14(11-25)17(13)23-18-22-15(9-16(26)24(18)4)12-5-7-21-8-6-12/h5-9,13-14,17H,10-11H2,1-4H3,(H,22,23)/t13-,14?,17?/m0/s1
InChIKeySEVKTFYCBBZRPI-CBCUQQMYSA-N
XLogP2.12
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,4R)-3-fluoro-4-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 59576897
tert-butyl 3-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 59576852
tert-butyl (3R)-3-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 59576928
tert-butyl 4-(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)piperazine-1-carboxylate
CID 143560928
tert-butyl 2-[[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 59576772
tert-butyl 4-(6-oxo-4-pyridin-4-yl-1H-pyrimidin-2-yl)piperidine-1-carboxylate
CID 136881552
2-(2-cyclopentylethylamino)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 22595679
tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804
tert-butyl (1S,5S)-6-(methylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98125344
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
2-(5-aminopentylamino)-3-methyl-6-pyridin-4-ylpyrimidin-4-one
CID 22595671
3-methyl-2-(3-piperidin-1-ylpropylamino)-6-pyridin-4-ylpyrimidin-4-one
CID 22595633

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 71128982) is tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cn1c(NC2C3CN(C(=O)OC(C)(C)C)C[C@@H]32)nc(-c2ccncc2)cc1=O.
What is the InChIKey of tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is SEVKTFYCBBZRPI-CBCUQQMYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-20(2,3)28-19(27)25-10-13-14(11-25)17(13)23-18-22-15(9-16(26)24(18)4)12-5-7-21-8-6-12/h5-9,13-14,17H,10-11H2,1-4H3,(H,22,23)/t13-,14?,17?/m0/s1.
What are the key properties of tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 383.45 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-6-[(1-methyl-6-oxo-4-pyridin-4-ylpyrimidin-2-yl)amino]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 71128982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).