N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide

C15H23N5O3S — CID 72846165

IUPACN-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide
SMILESCc1nccc(N2C[C@H](NC(=O)CNS(C)(=O)=O)[C@@H](C3CC3)C2)n1
InChIInChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)20-8-12(11-3-4-11)13(9-20)19-15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyPRTXYNHYEFFQDS-OLZOCXBDSA-N
MW353.45 g/mol
LogP-0.33
Rot. Bonds6

About N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide

N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide (PubChem CID 72846165) has the molecular formula C15H23N5O3S and a molecular weight of 353.45 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide
PubChem CID72846165
Molecular FormulaC15H23N5O3S
Molecular Weight353.45 g/mol
Exact Mass353.15
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide
SMILESCc1nccc(N2C[C@H](NC(=O)CNS(C)(=O)=O)[C@@H](C3CC3)C2)n1
InChIInChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)20-8-12(11-3-4-11)13(9-20)19-15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1
InChIKeyPRTXYNHYEFFQDS-OLZOCXBDSA-N
XLogP-0.33
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-{rel-(3R,4S)-4-isopropyl-1-[3-(methylthio)propanoyl]-3-pyrrolidinyl}-2-methyl-4-pyrimidinamine hydrochloride
CID 72844975
N-[(3R,4S)-4-cyclopropyl-1-(2-methylsulfonylethyl)pyrrolidin-3-yl]-2-methylpyrimidin-4-amine
CID 72866042
N-cyclopentyl-3-{rel-(3S,4R)-3-cyclopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}propanamide dihydrochloride
CID 72867346
1-(3-{rel-(3S,4R)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-3-oxopropyl)-2-pyrrolidinone hydrochloride
CID 72910944
1-(2-{rel-(3S,4R)-3-isopropyl-4-[(2-methyl-4-pyrimidinyl)amino]-1-pyrrolidinyl}-2-oxoethyl)-2-pyrrolidinone hydrochloride
CID 72921591
2-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propylpyrrolidin-1-yl]-4-(ethylamino)pyrimidine
CID 72931711
2-{rel-(3R,4S)-3-[(2-amino-4-pyrimidinyl)amino]-4-cyclopropyl-1-pyrrolidinyl}-N-cyclohexylacetamide dihydrochloride
CID 72937106
(4aR,7aS)-N-(cyclopropylmethyl)-6-methylsulfonyl-1-pyrimidin-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[3,4-b]pyridine-4a-carboxamide
CID 97403942
N-[2-[1-(2-methylpyrimidin-4-yl)pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 110259041
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-methylsulfonylpyrrolidin-3-yl]pyrimidine-2-carboxamide
CID 91923213
N~2~-cyclopentyl-N~1~-[rel-(3R,4S)-4-cyclopropyl-1-(2-pyrimidinyl)-3-pyrrolidinyl]-N~2~-methylglycinamide hydrochloride
CID 72864250
N-[(3R*,4S*)-4-isopropyl-1-(propylsulfonyl)-3-pyrrolidinyl]-2-pyrimidinamine
CID 72868766

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide (CID 72846165) is N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide is Cc1nccc(N2C[C@H](NC(=O)CNS(C)(=O)=O)[C@@H](C3CC3)C2)n1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide?
The InChIKey is PRTXYNHYEFFQDS-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23N5O3S/c1-10-16-6-5-14(18-10)20-8-12(11-3-4-11)13(9-20)19-15(21)7-17-24(2,22)23/h5-6,11-13,17H,3-4,7-9H2,1-2H3,(H,19,21)/t12-,13+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide?
N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide has a molecular weight of 353.45 g/mol, XLogP of -0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-yl]-2-(methanesulfonamido)acetamide is sourced from PubChem (CID 72846165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).