5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine

C23H30N6OS — CID 169138718

IUPAC5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cnc(NCCn3cccn3)nc2)CC1
InChIInChI=1S/C23H30N6OS/c1-2-19-14-20-21(31-19)4-13-30-23(20)5-10-28(11-6-23)17-18-15-25-22(26-16-18)24-8-12-29-9-3-7-27-29/h3,7,9,14-16H,2,4-6,8,10-13,17H2,1H3,(H,24,25,26)
InChIKeyBOLHGBQTQUQKIO-UHFFFAOYSA-N
MW438.60 g/mol
LogP3.47
Rot. Bonds7

About 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine

5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine (PubChem CID 169138718) has the molecular formula C23H30N6OS and a molecular weight of 438.60 g/mol. Its IUPAC name is 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
PubChem CID169138718
Molecular FormulaC23H30N6OS
Molecular Weight438.60 g/mol
Exact Mass438.22
IUPAC Name5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine
SMILESCCc1cc2c(s1)CCOC21CCN(Cc2cnc(NCCn3cccn3)nc2)CC1
InChIInChI=1S/C23H30N6OS/c1-2-19-14-20-21(31-19)4-13-30-23(20)5-10-28(11-6-23)17-18-15-25-22(26-16-18)24-8-12-29-9-3-7-27-29/h3,7,9,14-16H,2,4-6,8,10-13,17H2,1H3,(H,24,25,26)
InChIKeyBOLHGBQTQUQKIO-UHFFFAOYSA-N
XLogP3.47
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.60
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine?
The IUPAC name of 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine (CID 169138718) is 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine?
The canonical SMILES for 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine is CCc1cc2c(s1)CCOC21CCN(Cc2cnc(NCCn3cccn3)nc2)CC1.
What is the InChIKey of 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine?
The InChIKey is BOLHGBQTQUQKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6OS/c1-2-19-14-20-21(31-19)4-13-30-23(20)5-10-28(11-6-23)17-18-15-25-22(26-16-18)24-8-12-29-9-3-7-27-29/h3,7,9,14-16H,2,4-6,8,10-13,17H2,1H3,(H,24,25,26).
What are the key properties of 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine?
5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine has a molecular weight of 438.60 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylspiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl)methyl]-N-(2-pyrazol-1-ylethyl)pyrimidin-2-amine is sourced from PubChem (CID 169138718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).