[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate

C22H28ClN7O4 — CID 166573213

IUPAC[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
SMILESCCC1(C(=O)Nc2ccc(/C(N)=C(\NC(=O)O[C@H](C)c3cccnc3Cl)N(C)N)nc2)COC1
InChIInChI=1S/C22H28ClN7O4/c1-4-22(11-33-12-22)20(31)28-14-7-8-16(27-10-14)17(24)19(30(3)25)29-21(32)34-13(2)15-6-5-9-26-18(15)23/h5-10,13H,4,11-12,24-25H2,1-3H3,(H,28,31)(H,29,32)/b19-17-/t13-/m1/s1
InChIKeyUKUZMGNIFCTZTI-JPWUFHEYSA-N
MW489.96 g/mol
LogP2.37
Rot. Bonds8

About [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate

[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate (PubChem CID 166573213) has the molecular formula C22H28ClN7O4 and a molecular weight of 489.96 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate.

Molecular Properties

Compound Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
PubChem CID166573213
Molecular FormulaC22H28ClN7O4
Molecular Weight489.96 g/mol
Exact Mass489.19
IUPAC Name[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
SMILESCCC1(C(=O)Nc2ccc(/C(N)=C(\NC(=O)O[C@H](C)c3cccnc3Cl)N(C)N)nc2)COC1
InChIInChI=1S/C22H28ClN7O4/c1-4-22(11-33-12-22)20(31)28-14-7-8-16(27-10-14)17(24)19(30(3)25)29-21(32)34-13(2)15-6-5-9-26-18(15)23/h5-10,13H,4,11-12,24-25H2,1-3H3,(H,28,31)(H,29,32)/b19-17-/t13-/m1/s1
InChIKeyUKUZMGNIFCTZTI-JPWUFHEYSA-N
XLogP2.37
TPSA157.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.96
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-3-pyridinyl)ethyl N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-(3-chloropropylcarbamoyl)-2-pyridinyl]ethenyl]carbamate
CID 166130382
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[(1R,3S)-3-cyclopropyl-2,2-difluorocyclopropanecarbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 166573257
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(6-methylpyridazine-4-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
CID 166573187
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-fluoro-6-(trifluoromethyl)pyridine-3-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 166573271
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-(fluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377536
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(4,6-difluoropyridine-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate
CID 166573220
[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[[2-(difluoromethyl)pyrimidine-5-carbonyl]amino]-2-pyridinyl]ethenyl]carbamate
CID 166573250
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[3-methyl-5-[5-[[1-(trifluoromethyl)cyclopropanecarbonyl]amino]-2-pyridinyl]triazol-4-yl]carbamate
CID 162378011
2-[1-[[6-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-1-methyltriazol-4-yl]-3-pyridinyl]carbamoyl]cyclobutyl]ethyl methanesulfonate
CID 170029324
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[[1-[2-[5-[[(1R)-1-(2-chloro-3-pyridinyl)ethoxy]carbonylamino]-4-[5-(2-cyanopropanoylamino)-2-pyridinyl]triazol-1-yl]ethyl]-3,3-difluorocyclobutanecarbonyl]amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 167301753
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-(5-acetamido-2-pyridinyl)-3-methyltriazol-4-yl]carbamate
CID 162377937
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[5-[5-[(1,3-dicyano-2,2-dimethylcyclopropanecarbonyl)amino]-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
CID 162377980

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate?
The IUPAC name of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate (CID 166573213) is [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate.
What is the SMILES notation for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate?
The canonical SMILES for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate is CCC1(C(=O)Nc2ccc(/C(N)=C(\NC(=O)O[C@H](C)c3cccnc3Cl)N(C)N)nc2)COC1.
What is the InChIKey of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate?
The InChIKey is UKUZMGNIFCTZTI-JPWUFHEYSA-N. The full InChI is InChI=1S/C22H28ClN7O4/c1-4-22(11-33-12-22)20(31)28-14-7-8-16(27-10-14)17(24)19(30(3)25)29-21(32)34-13(2)15-6-5-9-26-18(15)23/h5-10,13H,4,11-12,24-25H2,1-3H3,(H,28,31)(H,29,32)/b19-17-/t13-/m1/s1.
What are the key properties of [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate?
[(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate has a molecular weight of 489.96 g/mol, XLogP of 2.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chloro-3-pyridinyl)ethyl] N-[(Z)-2-amino-1-[amino(methyl)amino]-2-[5-[(3-ethyloxetane-3-carbonyl)amino]-2-pyridinyl]ethenyl]carbamate is sourced from PubChem (CID 166573213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).