N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C16H25N5O2S — CID 11473598

IUPACN-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H25N5O2S/c1-4-9-24(22,23)21-8-6-12(2)14(10-21)20(3)16-13-5-7-17-15(13)18-11-19-16/h5,7,11-12,14H,4,6,8-10H2,1-3H3,(H,17,18,19)/t12-,14+/m1/s1
InChIKeyURCTYVNPUZEJJF-OCCSQVGLSA-N
MW351.48 g/mol
LogP1.84
Rot. Bonds5

About N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 11473598) has the molecular formula C16H25N5O2S and a molecular weight of 351.48 g/mol. Its IUPAC name is N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID11473598
Molecular FormulaC16H25N5O2S
Molecular Weight351.48 g/mol
Exact Mass351.17
IUPAC NameN-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCS(=O)(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIInChI=1S/C16H25N5O2S/c1-4-9-24(22,23)21-8-6-12(2)14(10-21)20(3)16-13-5-7-17-15(13)18-11-19-16/h5,7,11-12,14H,4,6,8-10H2,1-3H3,(H,17,18,19)/t12-,14+/m1/s1
InChIKeyURCTYVNPUZEJJF-OCCSQVGLSA-N
XLogP1.84
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1-ethylsulfonylpyrrolidin-3-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537152
N-(1-ethylsulfonylpyrrolidin-3-yl)-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 134537153
N-methyl-N-[4-methyl-1-[(4-methylsulfonylphenyl)methyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 69411062
(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
N-methyl-N-[(7R)-5-propylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911566
N,4-dimethyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxamide
CID 68742122
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(1,3-thiazolidin-3-ylsulfonyl)ethanone
CID 22282909
methyl 1-[2-amino-1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]sulfonyl-2-oxoethyl]cyclohexane-1-carboxylate
CID 68900911
2-methylpropyl (3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 67361459
(3,4-dihydroxypyrrolidin-1-yl)-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]methanone
CID 22282974
N-methyl-N-(4-methyl-1-pyridin-2-ylpiperidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 22282908
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-2-(4-methylphenyl)sulfonylethanone
CID 22282829

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 11473598) is N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCCS(=O)(=O)N1CC[C@@H](C)[C@@H](N(C)c2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is URCTYVNPUZEJJF-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H25N5O2S/c1-4-9-24(22,23)21-8-6-12(2)14(10-21)20(3)16-13-5-7-17-15(13)18-11-19-16/h5,7,11-12,14H,4,6,8-10H2,1-3H3,(H,17,18,19)/t12-,14+/m1/s1.
What are the key properties of N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 351.48 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(3R,4R)-4-methyl-1-propylsulfonylpiperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 11473598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).