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

C15H24N6O2S — CID 150410302

IUPACN-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNCCS(=O)(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H24N6O2S/c1-11-4-7-21(24(22,23)8-6-16-2)9-13(11)20-15-12-3-5-17-14(12)18-10-19-15/h3,5,10-11,13,16H,4,6-9H2,1-2H3,(H2,17,18,19,20)/t11-,13+/m1/s1
InChIKeyHFQHEITXIUKSFV-YPMHNXCESA-N
MW352.46 g/mol
LogP0.63
Rot. Bonds6

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

N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 150410302) has the molecular formula C15H24N6O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID150410302
Molecular FormulaC15H24N6O2S
Molecular Weight352.46 g/mol
Exact Mass352.17
IUPAC NameN-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCNCCS(=O)(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C15H24N6O2S/c1-11-4-7-21(24(22,23)8-6-16-2)9-13(11)20-15-12-3-5-17-14(12)18-10-19-15/h3,5,10-11,13,16H,4,6-9H2,1-2H3,(H2,17,18,19,20)/t11-,13+/m1/s1
InChIKeyHFQHEITXIUKSFV-YPMHNXCESA-N
XLogP0.63
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 150410302) is N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CNCCS(=O)(=O)N1CC[C@@H](C)[C@@H](Nc2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is HFQHEITXIUKSFV-YPMHNXCESA-N. The full InChI is InChI=1S/C15H24N6O2S/c1-11-4-7-21(24(22,23)8-6-16-2)9-13(11)20-15-12-3-5-17-14(12)18-10-19-15/h3,5,10-11,13,16H,4,6-9H2,1-2H3,(H2,17,18,19,20)/t11-,13+/m1/s1.
What are the key properties of N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 352.46 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4R)-4-methyl-1-[2-(methylamino)ethylsulfonyl]piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 150410302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).