1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea

C69H86N20O9 — CID 172960002

IUPAC1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea
SMILESCO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)C2)ccnc1N.CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N.CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)ccnc1N
InChIInChI=1S/C24H26N6O3.C23H31N7O3.C22H29N7O3/c1-32-27-15-21-22(11-13-26-23(21)25)30-14-12-18(16-30)29-24(31)28-17-7-9-20(10-8-17)33-19-5-3-2-4-6-19;1-32-27-15-19-20(8-11-25-22(19)24)30-12-9-16(10-13-30)28-23(31)29-17-6-7-21(26-14-17)33-18-4-2-3-5-18;1-31-26-13-18-19(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/h2-11,13,15,18H,12,14,16H2,1H3,(H2,25,26)(H2,28,29,31);6-8,11,14-16,18H,2-5,9-10,12-13H2,1H3,(H2,24,25)(H2,28,29,31);6-8,10,12-13,16-17H,2-5,9,11,14H2,1H3,(H2,23,24)(H2,27,28,30)/b2*27-15+;26-13+
InChIKeyXCEYYKGFJYLGLZ-VWFVOAJPSA-N
MW1339.58 g/mol
LogP9.75
Rot. Bonds21

About 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea

1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea (PubChem CID 172960002) has the molecular formula C69H86N20O9 and a molecular weight of 1339.58 g/mol. Its IUPAC name is 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea.

Molecular Properties

Compound Name1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea
PubChem CID172960002
Molecular FormulaC69H86N20O9
Molecular Weight1339.58 g/mol
Exact Mass1338.69
IUPAC Name1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea
SMILESCO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)C2)ccnc1N.CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N.CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)ccnc1N
InChIInChI=1S/C24H26N6O3.C23H31N7O3.C22H29N7O3/c1-32-27-15-21-22(11-13-26-23(21)25)30-14-12-18(16-30)29-24(31)28-17-7-9-20(10-8-17)33-19-5-3-2-4-6-19;1-32-27-15-19-20(8-11-25-22(19)24)30-12-9-16(10-13-30)28-23(31)29-17-6-7-21(26-14-17)33-18-4-2-3-5-18;1-31-26-13-18-19(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/h2-11,13,15,18H,12,14,16H2,1H3,(H2,25,26)(H2,28,29,31);6-8,11,14-16,18H,2-5,9-10,12-13H2,1H3,(H2,24,25)(H2,28,29,31);6-8,10,12-13,16-17H,2-5,9,11,14H2,1H3,(H2,23,24)(H2,27,28,30)/b2*27-15+;26-13+
InChIKeyXCEYYKGFJYLGLZ-VWFVOAJPSA-N
XLogP9.75
TPSA368.08 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds21
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001339.58
LogP ≤ 59.75
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea with MolForge

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Related Compounds

1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
CID 58770002
1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
CID 58770012
N-[2,5-difluoro-4-(2-methoxyethoxy)phenyl]-5-methyl-6-piperidin-4-yloxypyrimidin-4-amine;propan-2-yl 4-[6-[[6-(2-methoxyethoxy)-4-methyl-3-pyridinyl]amino]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 69774889
5-N-(3-cyclopentyloxy-4-methoxyphenyl)-2-N-(oxan-4-yl)-5-N-(pyridin-3-ylmethyl)pyridine-2,5-diamine;2-[[5-[3-cyclopentyloxy-4-methoxy-N-(pyridin-3-ylmethyl)anilino]-2-pyridinyl]-methylamino]-N,N-dimethylacetamide
CID 87483193
4-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
CID 89374928
1-[1-[2-amino-3-[(Z)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
CID 91186074
1-[1-[2-amino-3-[(Z)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-yl]-3-(6-cyclopentyloxy-3-pyridinyl)urea
CID 91480169
4-[2-amino-3-[(Z)-methoxyiminomethyl]-4-pyridinyl]-N-(6-cyclopentyloxy-3-pyridinyl)piperazine-1-carboxamide
CID 91522158
2-N-[1-[6-[3-amino-6-(1-methylpiperidin-4-yl)oxy-2-(1-pyridin-2-ylethylamino)-4-pyridinyl]-2-pyridinyl]ethyl]-4-[6-[1-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]ethyl]-2-pyridinyl]-6-cyclopentyloxypyridine-2,3-diamine
CID 123728825
Tert-butyl 4-[3-[4-[[5-amino-4-(4-ethoxyanilino)pyrimidin-2-yl]methyl]pyrazol-1-yl]propyl]piperidine-1-carboxylate;tert-butyl 4-[3-[4-[[4-(4-ethoxyanilino)-5-nitropyrimidin-2-yl]methyl]pyrazol-1-yl]propyl]piperidine-1-carboxylate
CID 157944209
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]imidazo[4,5-c]pyridin-2-one;tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 157949249
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]imidazo[4,5-c]pyridin-2-one;tert-butyl (3R)-3-[4-[bis[(4-methoxyphenyl)methyl]amino]-2-oxo-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate
CID 157997755

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea?
The IUPAC name of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea (CID 172960002) is 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea.
What is the SMILES notation for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea?
The canonical SMILES for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea is CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)C2)ccnc1N.CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(OC4CCCC4)nc3)CC2)ccnc1N.CO/N=C/c1c(N2CCC(NC(=O)Nc3ccc(Oc4ccccc4)cc3)C2)ccnc1N.
What is the InChIKey of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea?
The InChIKey is XCEYYKGFJYLGLZ-VWFVOAJPSA-N. The full InChI is InChI=1S/C24H26N6O3.C23H31N7O3.C22H29N7O3/c1-32-27-15-21-22(11-13-26-23(21)25)30-14-12-18(16-30)29-24(31)28-17-7-9-20(10-8-17)33-19-5-3-2-4-6-19;1-32-27-15-19-20(8-11-25-22(19)24)30-12-9-16(10-13-30)28-23(31)29-17-6-7-21(26-14-17)33-18-4-2-3-5-18;1-31-26-13-18-19(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/h2-11,13,15,18H,12,14,16H2,1H3,(H2,25,26)(H2,28,29,31);6-8,11,14-16,18H,2-5,9-10,12-13H2,1H3,(H2,24,25)(H2,28,29,31);6-8,10,12-13,16-17H,2-5,9,11,14H2,1H3,(H2,23,24)(H2,27,28,30)/b2*27-15+;26-13+.
What are the key properties of 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea?
1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea has a molecular weight of 1339.58 g/mol, XLogP of 9.75, 21 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]piperidin-4-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;1-[1-[2-amino-3-[(E)-methoxyiminomethyl]-4-pyridinyl]pyrrolidin-3-yl]-3-(4-phenoxyphenyl)urea is sourced from PubChem (CID 172960002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).