7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

C18H25F2N5O3S — CID 154684500

IUPAC7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESCCC(C(F)F)N1C(=O)C2(CC2)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C18H25F2N5O3S/c1-3-13(14(19)20)25-15-12(18(6-7-18)16(25)26)10-21-17(23-15)22-11-4-8-24(9-5-11)29(2,27)28/h10-11,13-14H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyADDSJCNLRVHXQK-UHFFFAOYSA-N
MW429.49 g/mol
LogP1.73
Rot. Bonds6

About 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one

7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 154684500) has the molecular formula C18H25F2N5O3S and a molecular weight of 429.49 g/mol. Its IUPAC name is 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
PubChem CID154684500
Molecular FormulaC18H25F2N5O3S
Molecular Weight429.49 g/mol
Exact Mass429.16
IUPAC Name7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESCCC(C(F)F)N1C(=O)C2(CC2)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21
InChIInChI=1S/C18H25F2N5O3S/c1-3-13(14(19)20)25-15-12(18(6-7-18)16(25)26)10-21-17(23-15)22-11-4-8-24(9-5-11)29(2,27)28/h10-11,13-14H,3-9H2,1-2H3,(H,21,22,23)
InChIKeyADDSJCNLRVHXQK-UHFFFAOYSA-N
XLogP1.73
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The IUPAC name of 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 154684500) is 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.
What is the SMILES notation for 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The canonical SMILES for 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is CCC(C(F)F)N1C(=O)C2(CC2)c2cnc(NC3CCN(S(C)(=O)=O)CC3)nc21.
What is the InChIKey of 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The InChIKey is ADDSJCNLRVHXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N5O3S/c1-3-13(14(19)20)25-15-12(18(6-7-18)16(25)26)10-21-17(23-15)22-11-4-8-24(9-5-11)29(2,27)28/h10-11,13-14H,3-9H2,1-2H3,(H,21,22,23).
What are the key properties of 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 429.49 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(1,1-difluorobutan-2-yl)-2'-[(1-methylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 154684500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).