tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate

C22H29ClN8O5 — CID 59468350

IUPACtert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H29ClN8O5/c1-22(2,3)36-20(33)27-11-7-10-26-19(31-21(34)35-12-13-8-5-4-6-9-13)30-18(32)14-16(24)29-17(25)15(23)28-14/h4-6,8-9H,7,10-12H2,1-3H3,(H,27,33)(H4,24,25,29)(H2,26,30,31,32,34)
InChIKeyWDWFJVDBHJRGDQ-UHFFFAOYSA-N
MW520.98 g/mol
LogP2.22
Rot. Bonds7

About tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate (PubChem CID 59468350) has the molecular formula C22H29ClN8O5 and a molecular weight of 520.98 g/mol. Its IUPAC name is tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate
PubChem CID59468350
Molecular FormulaC22H29ClN8O5
Molecular Weight520.98 g/mol
Exact Mass520.19
IUPAC Nametert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C22H29ClN8O5/c1-22(2,3)36-20(33)27-11-7-10-26-19(31-21(34)35-12-13-8-5-4-6-9-13)30-18(32)14-16(24)29-17(25)15(23)28-14/h4-6,8-9H,7,10-12H2,1-3H3,(H,27,33)(H4,24,25,29)(H2,26,30,31,32,34)
InChIKeyWDWFJVDBHJRGDQ-UHFFFAOYSA-N
XLogP2.22
TPSA195.94 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.98
LogP ≤ 52.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl (2-{[(2-Amino-4-Oxo-3,4-Dihydropteridin-7-Yl)carbonyl]amino}ethyl)carbamate
CID 136227759
Benzyl 2-[[6-amino-3-chloro-5-(diaminomethylidenecarbamoyl)pyrazin-2-yl]amino]acetate
CID 57404503
Benzyl 2-[(6-amino-5-carbamoyl-3-chloropyrazin-2-yl)amino]acetate
CID 70689516
(4-fluorophenyl)methyl N-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]carbamate
CID 59405357
(2,4-Difluorophenyl)methyl [3-(8-chloro-2,6-dioxo-3-pentyl-2,3,6,7-tetrahydro-1H-purin-1-yl)propyl]carbamate
CID 59405410
(2-Fluorophenyl)methyl [3-(8-chloro-2,6-dioxo-3-pentyl-2,3,6,7-tetrahydro-1H-purin-1-yl)propyl]carbamate
CID 59405467
(2-fluorophenyl)methyl N-[3-[[2-chloro-4-(pentylamino)-1H-imidazole-5-carbonyl]amino]propyl]carbamate
CID 71218077
[2-[2-[[Amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethylamino]-2-oxo-1-phenylethyl] 2,2,2-trifluoroacetate
CID 87764350
benzyl N-[3-[4-[3-(3,7-dimethyl-2,6-dioxopurin-1-yl)propylamino]butylamino]propyl]carbamate
CID 9805961
benzyl (NZ)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-methylsulfanylmethylidene]carbamate
CID 12084765
Methyl 4-[[[(cyanoamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
CID 14406038
Methyl 4-[[[(carbamoylamino)-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]ethylamino]methylidene]amino]methyl]benzoate
CID 14406040

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate (CID 59468350) is tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate is CC(C)(C)OC(=O)NCCC/N=C(\NC(=O)OCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate?
The InChIKey is WDWFJVDBHJRGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN8O5/c1-22(2,3)36-20(33)27-11-7-10-26-19(31-21(34)35-12-13-8-5-4-6-9-13)30-18(32)14-16(24)29-17(25)15(23)28-14/h4-6,8-9H,7,10-12H2,1-3H3,(H,27,33)(H4,24,25,29)(H2,26,30,31,32,34).
What are the key properties of tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate has a molecular weight of 520.98 g/mol, XLogP of 2.22, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(phenylmethoxycarbonylamino)methylidene]amino]propyl]carbamate is sourced from PubChem (CID 59468350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).