N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C18H25F2N5O2S — CID 118868716

IUPACN-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC(C(F)F)CC2)C1
InChIInChI=1S/C18H25F2N5O2S/c1-24(18-15-2-5-21-17(15)22-11-23-18)14-8-12(9-14)10-28(26,27)25-6-3-13(4-7-25)16(19)20/h2,5,11-14,16H,3-4,6-10H2,1H3,(H,21,22,23)
InChIKeyAFWJENUAHKAUTF-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.48
Rot. Bonds6

About N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 118868716) has the molecular formula C18H25F2N5O2S and a molecular weight of 413.49 g/mol. Its IUPAC name is N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID118868716
Molecular FormulaC18H25F2N5O2S
Molecular Weight413.49 g/mol
Exact Mass413.17
IUPAC NameN-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC(C(F)F)CC2)C1
InChIInChI=1S/C18H25F2N5O2S/c1-24(18-15-2-5-21-17(15)22-11-23-18)14-8-12(9-14)10-28(26,27)25-6-3-13(4-7-25)16(19)20/h2,5,11-14,16H,3-4,6-10H2,1H3,(H,21,22,23)
InChIKeyAFWJENUAHKAUTF-UHFFFAOYSA-N
XLogP2.48
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 118868716) is N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CN(c1ncnc2[nH]ccc12)C1CC(CS(=O)(=O)N2CCC(C(F)F)CC2)C1.
What is the InChIKey of N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AFWJENUAHKAUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O2S/c1-24(18-15-2-5-21-17(15)22-11-23-18)14-8-12(9-14)10-28(26,27)25-6-3-13(4-7-25)16(19)20/h2,5,11-14,16H,3-4,6-10H2,1H3,(H,21,22,23).
What are the key properties of N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 413.49 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(difluoromethyl)piperidin-1-yl]sulfonylmethyl]cyclobutyl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 118868716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).