1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea

C22H29N7O3 — CID 58770012

IUPAC1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
SMILESCO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)C2)ccnc1N
InChIInChI=1S/C22H29N7O3/c1-31-26-13-18-19(8-10-24-21(18)23)29-11-9-16(14-29)28-22(30)27-15-6-7-20(25-12-15)32-17-4-2-3-5-17/h6-8,10,12-13,16-17H,2-5,9,11,14H2,1H3,(H2,23,24)(H2,27,28,30)/b26-13+
InChIKeyOCAOQRVJZOBXEJ-LGJNPRDNSA-N
MW439.52 g/mol
LogP2.76
Rot. Bonds7

About 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea

1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea (PubChem CID 58770012) has the molecular formula C22H29N7O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea.

Molecular Properties

Compound Name1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
PubChem CID58770012
Molecular FormulaC22H29N7O3
Molecular Weight439.52 g/mol
Exact Mass439.23
IUPAC Name1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
SMILESCO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)C2)ccnc1N
InChIInChI=1S/C22H29N7O3/c1-31-26-13-18-19(8-10-24-21(18)23)29-11-9-16(14-29)28-22(30)27-15-6-7-20(25-12-15)32-17-4-2-3-5-17/h6-8,10,12-13,16-17H,2-5,9,11,14H2,1H3,(H2,23,24)(H2,27,28,30)/b26-13+
InChIKeyOCAOQRVJZOBXEJ-LGJNPRDNSA-N
XLogP2.76
TPSA126.99 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Dsr-6434
CID 25071151
1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one
CID 91799322
1-(2-Amino-4-pyridinyl)-3-[5-[4-[(ethoxyamino)methyl]phenoxy]-3-methylpentyl]imidazolidin-2-one
CID 155535387
1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-ethoxyiminomethyl]phenoxy]pentyl]imidazolidin-2-one
CID 155536334
2-Butylamino-8-hydroxy-9-(6-methoxy-3-pyridylmethyl)adenine
CID 11695850
4-(6-amino-5-((ethoxyimino)methyl)pyrimidin-4-yl)-N-(6-cyclobutoxypyridin-3-yl)piperazine-1-carboxamide
CID 12004374
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(6-(cyclopentyloxy)pyridin-3-yl)piperazine-1-carboxamide
CID 12004396
6-amino-2-(butylamino)-9-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071149
6-amino-2-(butylamino)-9-[[6-[4-(dimethylamino)butoxy]-3-pyridinyl]methyl]-7H-purin-8-one
CID 25071150
4-Amino-1,3-dihydro-1-[(6-methyl-3-pyridinyl)methyl]-6-[(tetrahydro-2H-pyran-4-yl)methoxy]-2H-imidazo[4,5-c]-pyridin-2-one
CID 25154304
4-amino-1-((6-methylpyridin-3-yl)methyl)-6-((tetrahydrofuran-3-yl)methoxy)-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 42606777
4-(6-amino-5-((methoxyimino)methyl)pyrimidin-4-yl)-N-(6-cyclobutoxypyridin-3-yl)piperazine-1-carboxamide
CID 44433462

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The IUPAC name of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea (CID 58770012) is 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea.
What is the SMILES notation for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The canonical SMILES for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea is CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)C2)ccnc1N.
What is the InChIKey of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
The InChIKey is OCAOQRVJZOBXEJ-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H29N7O3/c1-31-26-13-18-19(8-10-24-21(18)23)29-11-9-16(14-29)28-22(30)27-15-6-7-20(25-12-15)32-17-4-2-3-5-17/h6-8,10,12-13,16-17H,2-5,9,11,14H2,1H3,(H2,23,24)(H2,27,28,30)/b26-13+.
What are the key properties of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea?
1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea has a molecular weight of 439.52 g/mol, XLogP of 2.76, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea is sourced from PubChem (CID 58770012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).