4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine

C23H31N5O — CID 123141239

IUPAC4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILES[H]/N=C/C1CCC(Nc2cc(-c3ccnc(NCC4CCOCC4)c3)ccn2)CC1
InChIInChI=1S/C23H31N5O/c24-15-17-1-3-21(4-2-17)28-23-14-20(6-10-26-23)19-5-9-25-22(13-19)27-16-18-7-11-29-12-8-18/h5-6,9-10,13-15,17-18,21,24H,1-4,7-8,11-12,16H2,(H,25,27)(H,26,28)/b24-15+
InChIKeyFISPZESSXKITIM-BUVRLJJBSA-N
MW393.54 g/mol
LogP4.60
Rot. Bonds7

About 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine

4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine (PubChem CID 123141239) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
PubChem CID123141239
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Name4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine
SMILES[H]/N=C/C1CCC(Nc2cc(-c3ccnc(NCC4CCOCC4)c3)ccn2)CC1
InChIInChI=1S/C23H31N5O/c24-15-17-1-3-21(4-2-17)28-23-14-20(6-10-26-23)19-5-9-25-22(13-19)27-16-18-7-11-29-12-8-18/h5-6,9-10,13-15,17-18,21,24H,1-4,7-8,11-12,16H2,(H,25,27)(H,26,28)/b24-15+
InChIKeyFISPZESSXKITIM-BUVRLJJBSA-N
XLogP4.60
TPSA82.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine with MolForge

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Related Compounds

6-N-(cyclopropylmethyl)-4-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]pyrimidine-4,6-diamine
CID 124735336
4-N-(1-methoxypropan-2-yl)-1-N-[6-[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]pyrimidin-4-yl]cyclohexane-1,4-diamine
CID 123477132
2-(oxan-4-ylmethylamino)pyridine-4-carbothioamide
CID 63707205
4-bromo-N-[1-[[(3S)-oxolan-3-yl]methyl]piperidin-4-yl]pyridin-2-amine
CID 124886630
2-(oxan-4-ylamino)pyridine-4-carboxylic acid
CID 43610330
N-[[4-[(4-phenyl-2-pyridinyl)amino]cyclohexyl]methyl]ethanesulfonamide
CID 59231359
2-[[6-(oxan-4-ylmethylamino)pyrimidin-4-yl]amino]acetonitrile
CID 115264871
4-(4-fluorophenyl)-5-[2-(oxan-4-ylamino)-4-pyridinyl]-1,3-dihydropyrrole-2-thione
CID 161469297
6-(2-amino-4-pyridinyl)-5-fluoro-N-(oxan-4-ylmethyl)pyridin-2-amine
CID 141285797
4-[[5-chloro-4-[4-chloro-3-(oxan-4-ylmethylamino)phenyl]-2-pyridinyl]amino]cyclohexan-1-ol
CID 67694551
N-(oxan-4-ylmethyl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-amine
CID 126444261
4-methyl-N-[[(3R)-1-[[(3S)-oxolan-3-yl]methyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 95139063

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine (CID 123141239) is 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine is [H]/N=C/C1CCC(Nc2cc(-c3ccnc(NCC4CCOCC4)c3)ccn2)CC1.
What is the InChIKey of 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine?
The InChIKey is FISPZESSXKITIM-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H31N5O/c24-15-17-1-3-21(4-2-17)28-23-14-20(6-10-26-23)19-5-9-25-22(13-19)27-16-18-7-11-29-12-8-18/h5-6,9-10,13-15,17-18,21,24H,1-4,7-8,11-12,16H2,(H,25,27)(H,26,28)/b24-15+.
What are the key properties of 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine?
4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine has a molecular weight of 393.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-methanimidoylcyclohexyl)amino]-4-pyridinyl]-N-(oxan-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 123141239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).