tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

C20H27N7O2 — CID 88960620

IUPACtert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\c1ccc(N)cc1)c1c(N)ncnc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27N7O2/c1-20(2,3)29-19(28)27-9-8-14(10-27)26-18-15(17(23)24-11-25-18)16(22)12-4-6-13(21)7-5-12/h4-7,11,14,22H,8-10,21H2,1-3H3,(H3,23,24,25,26)/b22-16+/t14-/m1/s1
InChIKeyAQDWQNAQICBRAL-TYIKUYDASA-N
MW397.48 g/mol
LogP2.48
Rot. Bonds4

About tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (PubChem CID 88960620) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
PubChem CID88960620
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Nametert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
SMILES[H]/N=C(\c1ccc(N)cc1)c1c(N)ncnc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H27N7O2/c1-20(2,3)29-19(28)27-9-8-14(10-27)26-18-15(17(23)24-11-25-18)16(22)12-4-6-13(21)7-5-12/h4-7,11,14,22H,8-10,21H2,1-3H3,(H3,23,24,25,26)/b22-16+/t14-/m1/s1
InChIKeyAQDWQNAQICBRAL-TYIKUYDASA-N
XLogP2.48
TPSA143.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 163936243
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
4-[4-amino-6-[(1-methylpyrrolidin-3-yl)amino]pyrimidine-5-carboximidoyl]benzoic acid
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tert-butyl 3-[7-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azaspiro[3.5]nonan-2-yl]azetidine-1-carboxylate
CID 167207189
tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
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1-[3-[[6-amino-5-(4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-yn-1-one
CID 123234162
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl-(1-methylpiperidin-4-yl)amino]but-2-en-1-one
CID 144509666
tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191137
tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191087
(E)-1-[3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]-4-[methyl(oxan-4-yl)amino]but-2-en-1-one
CID 144509527
1-[(3R)-3-[[6-amino-5-[6-(4-methoxyphenoxy)pyridine-3-carboximidoyl]pyrimidin-4-yl]amino]piperidin-1-yl]prop-2-en-1-one
CID 139514640

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate (CID 88960620) is tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is [H]/N=C(\c1ccc(N)cc1)c1c(N)ncnc1N[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
The InChIKey is AQDWQNAQICBRAL-TYIKUYDASA-N. The full InChI is InChI=1S/C20H27N7O2/c1-20(2,3)29-19(28)27-9-8-14(10-27)26-18-15(17(23)24-11-25-18)16(22)12-4-6-13(21)7-5-12/h4-7,11,14,22H,8-10,21H2,1-3H3,(H3,23,24,25,26)/b22-16+/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate has a molecular weight of 397.48 g/mol, XLogP of 2.48, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 88960620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).