2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide

C30H36N6O2 — CID 123585940

IUPAC2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide
SMILES[H]/N=C(/C(=O)Nc1ccc(C2CCCCCC2)nc1)c1cc(-c2cncc(CN3CCOCC3)c2)ccc1N
InChIInChI=1S/C30H36N6O2/c31-27-9-7-23(24-15-21(17-33-18-24)20-36-11-13-38-14-12-36)16-26(27)29(32)30(37)35-25-8-10-28(34-19-25)22-5-3-1-2-4-6-22/h7-10,15-19,22,32H,1-6,11-14,20,31H2,(H,35,37)/b32-29+
InChIKeyVLXDBRRSEILHFO-UUDCSCGESA-N
MW512.66 g/mol
LogP5.00
Rot. Bonds7

About 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide

2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide (PubChem CID 123585940) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide.

Molecular Properties

Compound Name2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide
PubChem CID123585940
Molecular FormulaC30H36N6O2
Molecular Weight512.66 g/mol
Exact Mass512.29
IUPAC Name2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide
SMILES[H]/N=C(/C(=O)Nc1ccc(C2CCCCCC2)nc1)c1cc(-c2cncc(CN3CCOCC3)c2)ccc1N
InChIInChI=1S/C30H36N6O2/c31-27-9-7-23(24-15-21(17-33-18-24)20-36-11-13-38-14-12-36)16-26(27)29(32)30(37)35-25-8-10-28(34-19-25)22-5-3-1-2-4-6-22/h7-10,15-19,22,32H,1-6,11-14,20,31H2,(H,35,37)/b32-29+
InChIKeyVLXDBRRSEILHFO-UUDCSCGESA-N
XLogP5.00
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.66
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide with MolForge

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Related Compounds

5-[2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]prop-2-enoylamino]-N-cyclopentylpyridine-2-carboxamide
CID 166774319
2-[2-amino-5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]phenyl]-N-(4-fluoro-3-pyridinyl)-2-iminoacetamide
CID 166774270
2-[2-amino-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]phenyl]-2-imino-N-pyrazin-2-ylacetamide
CID 123235386
N-cyclohexyl-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 118382016
6-[1-(cyclopentylamino)ethenyl]-N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]pyridin-3-amine
CID 142333169
N-(6-cyclohexyl-3-pyridinyl)-5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 166774287
N-[3-imino-3-[2-methyl-5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]phenyl]prop-1-en-2-yl]-6-(1-pyrrolidin-1-ylethenyl)pyridin-3-amine
CID 142333605
N-[6-(azetidin-1-yl)-3-pyridinyl]-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450813
N-[3-[5-[5-(azepan-1-ylmethyl)-3-pyridinyl]-2-methylphenyl]-3-iminoprop-1-en-2-yl]-6-methylpyridin-3-amine
CID 144929350
N-(6-morpholin-4-yl-3-pyridinyl)-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89451187
N-(6-amino-5-methyl-3-pyridinyl)-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 123275333
2-[2-amino-5-(6-pyrrolidin-1-yl-3-pyridinyl)phenyl]-2-imino-N-pyridin-3-ylacetamide
CID 123817839

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide?
The IUPAC name of 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide (CID 123585940) is 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide.
What is the SMILES notation for 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide?
The canonical SMILES for 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide is [H]/N=C(/C(=O)Nc1ccc(C2CCCCCC2)nc1)c1cc(-c2cncc(CN3CCOCC3)c2)ccc1N.
What is the InChIKey of 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide?
The InChIKey is VLXDBRRSEILHFO-UUDCSCGESA-N. The full InChI is InChI=1S/C30H36N6O2/c31-27-9-7-23(24-15-21(17-33-18-24)20-36-11-13-38-14-12-36)16-26(27)29(32)30(37)35-25-8-10-28(34-19-25)22-5-3-1-2-4-6-22/h7-10,15-19,22,32H,1-6,11-14,20,31H2,(H,35,37)/b32-29+.
What are the key properties of 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide?
2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide has a molecular weight of 512.66 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[5-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]-N-(6-cycloheptyl-3-pyridinyl)-2-iminoacetamide is sourced from PubChem (CID 123585940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).