5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide

C24H28N6O3S — CID 135139129

IUPAC5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide
SMILESCOc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)nc2)c1
InChIInChI=1S/C24H28N6O3S/c1-29(2)17-9-10-30(14-17)24-27-13-21(34-19-7-8-20(22(25)31)26-12-19)23(28-24)33-15-16-5-4-6-18(11-16)32-3/h4-8,11-13,17H,9-10,14-15H2,1-3H3,(H2,25,31)
InChIKeyJEXLAPKUOPFKGO-UHFFFAOYSA-N
MW480.59 g/mol
LogP2.85
Rot. Bonds9

About 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide

5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide (PubChem CID 135139129) has the molecular formula C24H28N6O3S and a molecular weight of 480.59 g/mol. Its IUPAC name is 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide
PubChem CID135139129
Molecular FormulaC24H28N6O3S
Molecular Weight480.59 g/mol
Exact Mass480.19
IUPAC Name5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide
SMILESCOc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)nc2)c1
InChIInChI=1S/C24H28N6O3S/c1-29(2)17-9-10-30(14-17)24-27-13-21(34-19-7-8-20(22(25)31)26-12-19)23(28-24)33-15-16-5-4-6-18(11-16)32-3/h4-8,11-13,17H,9-10,14-15H2,1-3H3,(H2,25,31)
InChIKeyJEXLAPKUOPFKGO-UHFFFAOYSA-N
XLogP2.85
TPSA106.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 123492094
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-phenylmethoxypyrimidin-5-yl]sulfanylbenzamide
CID 118515055
4-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(4-fluoro-3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515277
4-[4-[(3-chlorophenyl)methoxy]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 130297661
4-[2-[4-(cyclopropylmethyl)piperazin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515289
4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515020
4-[2-(4-cyclopropylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515294
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515051
4-[2-[2-(dimethylamino)ethyl-methylamino]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515046
4-[4-[(3-iodophenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzamide
CID 163761704
5-[4-chloro-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylpyridin-2-amine;(3R)-1-[4-chloro-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(6-nitro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one;(3R)-1-[5-iodo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine;(3R)-1-[4-[(4-methoxyphenyl)methoxy]-5-[(6-nitro-3-pyridinyl)sulfanyl]pyrimidin-2-yl]-N,N-dimethylpyrrolidin-3-amine
CID 159649999
4-[4-[(3-iodophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515070

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide?
The IUPAC name of 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide (CID 135139129) is 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide.
What is the SMILES notation for 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide?
The canonical SMILES for 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide is COc1cccc(COc2nc(N3CCC(N(C)C)C3)ncc2Sc2ccc(C(N)=O)nc2)c1.
What is the InChIKey of 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide?
The InChIKey is JEXLAPKUOPFKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S/c1-29(2)17-9-10-30(14-17)24-27-13-21(34-19-7-8-20(22(25)31)26-12-19)23(28-24)33-15-16-5-4-6-18(11-16)32-3/h4-8,11-13,17H,9-10,14-15H2,1-3H3,(H2,25,31).
What are the key properties of 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide?
5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylpyridine-2-carboxamide is sourced from PubChem (CID 135139129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).