N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

C21H23N5O3S — CID 25212282

IUPACN-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCOCC1CCCN1S(=O)(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C21H23N5O3S/c1-29-15-18-5-3-13-26(18)30(27,28)19-8-6-17(7-9-19)24-21-23-12-10-20(25-21)16-4-2-11-22-14-16/h2,4,6-12,14,18H,3,5,13,15H2,1H3,(H,23,24,25)
InChIKeyHPQNXTWVBNLKIL-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.08
Rot. Bonds7

About N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine

N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (PubChem CID 25212282) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
PubChem CID25212282
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine
SMILESCOCC1CCCN1S(=O)(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIInChI=1S/C21H23N5O3S/c1-29-15-18-5-3-13-26(18)30(27,28)19-8-6-17(7-9-19)24-21-23-12-10-20(25-21)16-4-2-11-22-14-16/h2,4,6-12,14,18H,3,5,13,15H2,1H3,(H,23,24,25)
InChIKeyHPQNXTWVBNLKIL-UHFFFAOYSA-N
XLogP3.08
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-2-(methoxymethyl)-1-(4-phenylphenyl)sulfonylpyrrolidine
CID 74224270
3-[3-[2-(ethoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]pyridine
CID 171910335
N-[4-(dimethylamino)phenyl]-4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 25212381
N-[4-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-7-[3-(trifluoromethyl)-2-pyridinyl]quinazolin-4-amine
CID 10152863
4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylbenzonitrile
CID 3695622
1-[4-[4-[[4-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethanone
CID 58716636
N-phenyl-4-pyridin-3-ylpyrimidin-2-amine;sulfuric acid
CID 14346982
1-(3,4-dichlorophenyl)sulfonyl-2-(methoxymethyl)pyrrolidine
CID 3718020
4-methoxy-N-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzenesulfonamide
CID 164625490
N-[4-[1-(2-methoxyethyl)piperidin-4-yl]phenyl]-4-(5-pyridin-3-yl-1H-pyrazol-4-yl)pyrimidin-2-amine
CID 142395558
4-[[4-(1-ethyl-3-pyridin-3-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 146222651
4-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-N-pyrimidin-5-ylpyrimidin-2-amine
CID 95837660

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The IUPAC name of N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine (CID 25212282) is N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is COCC1CCCN1S(=O)(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)cc1.
What is the InChIKey of N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
The InChIKey is HPQNXTWVBNLKIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-29-15-18-5-3-13-26(18)30(27,28)19-8-6-17(7-9-19)24-21-23-12-10-20(25-21)16-4-2-11-22-14-16/h2,4,6-12,14,18H,3,5,13,15H2,1H3,(H,23,24,25).
What are the key properties of N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine?
N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine has a molecular weight of 425.51 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(methoxymethyl)pyrrolidin-1-yl]sulfonylphenyl]-4-pyridin-3-ylpyrimidin-2-amine is sourced from PubChem (CID 25212282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).