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

C17H27N5O2S — CID 142782028

IUPACN-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCS(=O)(=O)N1CC[C@@H](C)[C@H](CNc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H27N5O2S/c1-3-4-9-25(23,24)22-8-6-13(2)14(11-22)10-19-17-15-5-7-18-16(15)20-12-21-17/h5,7,12-14H,3-4,6,8-11H2,1-2H3,(H2,18,19,20,21)/t13-,14-/m1/s1
InChIKeyMHIDFTFJEXNFNU-ZIAGYGMSSA-N
MW365.50 g/mol
LogP2.46
Rot. Bonds7

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

N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 142782028) has the molecular formula C17H27N5O2S and a molecular weight of 365.50 g/mol. Its IUPAC name is N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID142782028
Molecular FormulaC17H27N5O2S
Molecular Weight365.50 g/mol
Exact Mass365.19
IUPAC NameN-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCCCCS(=O)(=O)N1CC[C@@H](C)[C@H](CNc2ncnc3[nH]ccc23)C1
InChIInChI=1S/C17H27N5O2S/c1-3-4-9-25(23,24)22-8-6-13(2)14(11-22)10-19-17-15-5-7-18-16(15)20-12-21-17/h5,7,12-14H,3-4,6,8-11H2,1-2H3,(H2,18,19,20,21)/t13-,14-/m1/s1
InChIKeyMHIDFTFJEXNFNU-ZIAGYGMSSA-N
XLogP2.46
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 142782028) is N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CCCCS(=O)(=O)N1CC[C@@H](C)[C@H](CNc2ncnc3[nH]ccc23)C1.
What is the InChIKey of N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MHIDFTFJEXNFNU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H27N5O2S/c1-3-4-9-25(23,24)22-8-6-13(2)14(11-22)10-19-17-15-5-7-18-16(15)20-12-21-17/h5,7,12-14H,3-4,6,8-11H2,1-2H3,(H2,18,19,20,21)/t13-,14-/m1/s1.
What are the key properties of N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 365.50 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-1-butylsulfonyl-4-methylpiperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 142782028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).