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

C21H29N5O3S — CID 154684474

IUPAC7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESO=C1N(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C12CC2
InChIInChI=1S/C21H29N5O3S/c27-19-21(9-10-21)17-13-22-20(24-18(17)26(19)15-3-1-2-4-15)23-14-7-11-25(12-8-14)30(28,29)16-5-6-16/h13-16H,1-12H2,(H,22,23,24)
InChIKeyDLVXZFLVVSYYRK-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.17
Rot. Bonds5

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

7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (PubChem CID 154684474) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.

Molecular Properties

Compound Name7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
PubChem CID154684474
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one
SMILESO=C1N(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C12CC2
InChIInChI=1S/C21H29N5O3S/c27-19-21(9-10-21)17-13-22-20(24-18(17)26(19)15-3-1-2-4-15)23-14-7-11-25(12-8-14)30(28,29)16-5-6-16/h13-16H,1-12H2,(H,22,23,24)
InChIKeyDLVXZFLVVSYYRK-UHFFFAOYSA-N
XLogP2.17
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The IUPAC name of 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one (CID 154684474) is 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one.
What is the SMILES notation for 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The canonical SMILES for 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is O=C1N(C2CCCC2)c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2C12CC2.
What is the InChIKey of 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
The InChIKey is DLVXZFLVVSYYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c27-19-21(9-10-21)17-13-22-20(24-18(17)26(19)15-3-1-2-4-15)23-14-7-11-25(12-8-14)30(28,29)16-5-6-16/h13-16H,1-12H2,(H,22,23,24).
What are the key properties of 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one?
7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one has a molecular weight of 431.56 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-cyclopentyl-2'-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]spiro[cyclopropane-1,5'-pyrrolo[2,3-d]pyrimidine]-6'-one is sourced from PubChem (CID 154684474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).