5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine

C25H31N5O2S — CID 142521409

IUPAC5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine
SMILESCCOc1ncc(N2CCOCC2)cc1SNc1cncc(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C25H31N5O2S/c1-4-32-25-24(14-23(17-27-25)30-9-11-31-12-10-30)33-28-22-13-21(15-26-16-22)20-7-5-19(6-8-20)18-29(2)3/h5-8,13-17,28H,4,9-12,18H2,1-3H3
InChIKeyOTKHQLZVFKCNIG-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.56
Rot. Bonds9

About 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine

5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine (PubChem CID 142521409) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine.

Molecular Properties

Compound Name5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine
PubChem CID142521409
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC Name5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine
SMILESCCOc1ncc(N2CCOCC2)cc1SNc1cncc(-c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C25H31N5O2S/c1-4-32-25-24(14-23(17-27-25)30-9-11-31-12-10-30)33-28-22-13-21(15-26-16-22)20-7-5-19(6-8-20)18-29(2)3/h5-8,13-17,28H,4,9-12,18H2,1-3H3
InChIKeyOTKHQLZVFKCNIG-UHFFFAOYSA-N
XLogP4.56
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-5-morpholin-4-yl-N-[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-3-pyridinyl]pyridine-3-sulfonamide
CID 164621493
2-methoxy-N-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-pyridinyl]-5-morpholin-4-ylpyridine-3-sulfonamide
CID 137442581
2-[4-(aminomethyl)-2-fluorophenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
CID 145350605
2-[2-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
CID 130332573
2-ethoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 137451645
4-(5-ethyl-3-pyridinyl)morpholine
CID 130219562
2-[2,6-difluoro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-N-[(2-methoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-4-amine
CID 130332613
5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-(4-fluorophenyl)-3-pyridinyl]-1H-indazole-3-carboxamide;N-[6-(4-fluorophenyl)-3-pyridinyl]-5-(5-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-[6-(4-fluorophenyl)-3-pyridinyl]-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 159662967
N-[5-[2-fluoro-4-[[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]methyl]phenyl]-3-pyridinyl]-2-methoxy-5-morpholin-4-ylpyridine-3-sulfonamide
CID 137442765
4-[5-(1,3-benzothiazol-6-yl)-3-pyridinyl]morpholine
CID 91510472
5-[6-[4-[(dimethylamino)methyl]phenoxy]-2-morpholin-4-ylpyrimidin-4-yl]pyrimidin-2-amine
CID 42613036
5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-(2-fluorophenyl)-1H-indazole-3-carboxamide;5-[5-(dimethylcarbamoylamino)-3-pyridinyl]-N-(2-fluorophenyl)-1H-indazole-3-carboxamide;N-(2-fluorophenyl)-5-(5-morpholin-4-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-(2-fluorophenyl)-5-(5-piperidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide;N-(2-fluorophenyl)-5-(5-pyrrolidin-1-yl-3-pyridinyl)-1H-indazole-3-carboxamide
CID 160869599

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine?
The IUPAC name of 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine (CID 142521409) is 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine.
What is the SMILES notation for 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine?
The canonical SMILES for 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine is CCOc1ncc(N2CCOCC2)cc1SNc1cncc(-c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine?
The InChIKey is OTKHQLZVFKCNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-4-32-25-24(14-23(17-27-25)30-9-11-31-12-10-30)33-28-22-13-21(15-26-16-22)20-7-5-19(6-8-20)18-29(2)3/h5-8,13-17,28H,4,9-12,18H2,1-3H3.
What are the key properties of 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine?
5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine has a molecular weight of 465.62 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(dimethylamino)methyl]phenyl]-N-[(2-ethoxy-5-morpholin-4-yl-3-pyridinyl)sulfanyl]pyridin-3-amine is sourced from PubChem (CID 142521409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).