tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C23H29N7O3 — CID 170191137

IUPACtert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILES[H]/N=C(\c1ccc(NC=O)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29N7O3/c1-23(2,3)33-22(32)30-10-13-8-16(17(30)9-13)29-21-18(20(25)26-11-27-21)19(24)14-4-6-15(7-5-14)28-12-31/h4-7,11-13,16-17,24H,8-10H2,1-3H3,(H,28,31)(H3,25,26,27,29)/b24-19+
InChIKeyLXSLTJQZZLZXSR-LYBHJNIJSA-N
MW451.53 g/mol
LogP2.85
Rot. Bonds6

About tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 170191137) has the molecular formula C23H29N7O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID170191137
Molecular FormulaC23H29N7O3
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Nametert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILES[H]/N=C(\c1ccc(NC=O)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C23H29N7O3/c1-23(2,3)33-22(32)30-10-13-8-16(17(30)9-13)29-21-18(20(25)26-11-27-21)19(24)14-4-6-15(7-5-14)28-12-31/h4-7,11-13,16-17,24H,8-10H2,1-3H3,(H,28,31)(H3,25,26,27,29)/b24-19+
InChIKeyLXSLTJQZZLZXSR-LYBHJNIJSA-N
XLogP2.85
TPSA146.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191087
1-[6-[[6-amino-5-(4-pyridin-4-yloxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptan-2-yl]prop-2-en-1-one
CID 170191126
N-[4-[4-amino-6-[(2-prop-2-enoyl-2-azabicyclo[2.2.1]heptan-6-yl)amino]pyrimidine-5-carboximidoyl]phenyl]-2-(dimethylamino)benzamide
CID 170191258
tert-butyl (3R)-3-[[6-amino-5-(4-aminobenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 88960620
tert-butyl 3-[[6-amino-5-(4-phenoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]pyrrolidine-1-carboxylate
CID 163936243
tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 167227211
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 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876575
N-[4-[4-amino-6-(2-azabicyclo[2.2.1]heptan-6-ylamino)pyrimidine-5-carboximidoyl]phenyl]benzamide
CID 170191129
tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876849
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 126660696
tert-butyl (1S,4S,6S)-6-(6-aminopurin-9-yl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328033

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 170191137) is tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is [H]/N=C(\c1ccc(NC=O)cc1)c1c(N)ncnc1NC1CC2CC1N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is LXSLTJQZZLZXSR-LYBHJNIJSA-N. The full InChI is InChI=1S/C23H29N7O3/c1-23(2,3)33-22(32)30-10-13-8-16(17(30)9-13)29-21-18(20(25)26-11-27-21)19(24)14-4-6-15(7-5-14)28-12-31/h4-7,11-13,16-17,24H,8-10H2,1-3H3,(H,28,31)(H3,25,26,27,29)/b24-19+.
What are the key properties of tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 451.53 g/mol, XLogP of 2.85, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 170191137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).