(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone

C16H17ClN4OS — CID 135087346

IUPAC(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone
SMILESNc1ncc2c(n1)C1(CCCN(C(=O)c3sccc3Cl)C1)CC2
InChIInChI=1S/C16H17ClN4OS/c17-11-3-7-23-12(11)14(22)21-6-1-4-16(9-21)5-2-10-8-19-15(18)20-13(10)16/h3,7-8H,1-2,4-6,9H2,(H2,18,19,20)
InChIKeyURTRQGAVKJAQOH-UHFFFAOYSA-N
MW348.86 g/mol
LogP2.89
Rot. Bonds1

About (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone

(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone (PubChem CID 135087346) has the molecular formula C16H17ClN4OS and a molecular weight of 348.86 g/mol. Its IUPAC name is (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone.

Molecular Properties

Compound Name(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone
PubChem CID135087346
Molecular FormulaC16H17ClN4OS
Molecular Weight348.86 g/mol
Exact Mass348.08
IUPAC Name(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone
SMILESNc1ncc2c(n1)C1(CCCN(C(=O)c3sccc3Cl)C1)CC2
InChIInChI=1S/C16H17ClN4OS/c17-11-3-7-23-12(11)14(22)21-6-1-4-16(9-21)5-2-10-8-19-15(18)20-13(10)16/h3,7-8H,1-2,4-6,9H2,(H2,18,19,20)
InChIKeyURTRQGAVKJAQOH-UHFFFAOYSA-N
XLogP2.89
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.86
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone?
The IUPAC name of (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone (CID 135087346) is (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone.
What is the SMILES notation for (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone?
The canonical SMILES for (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone is Nc1ncc2c(n1)C1(CCCN(C(=O)c3sccc3Cl)C1)CC2.
What is the InChIKey of (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone?
The InChIKey is URTRQGAVKJAQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4OS/c17-11-3-7-23-12(11)14(22)21-6-1-4-16(9-21)5-2-10-8-19-15(18)20-13(10)16/h3,7-8H,1-2,4-6,9H2,(H2,18,19,20).
What are the key properties of (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone?
(2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone has a molecular weight of 348.86 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminospiro[5,6-dihydrocyclopenta[d]pyrimidine-7,3'-piperidine]-1'-yl)-(3-chlorothiophen-2-yl)methanone is sourced from PubChem (CID 135087346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).