5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

C22H32N4OS — CID 133377704

IUPAC5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCC3)nc(NC3CCOC4(CCCC4)C3)c2c1C
InChIInChI=1S/C22H32N4OS/c1-15-16(2)28-21-19(15)20(24-18(25-21)14-26-10-5-6-11-26)23-17-7-12-27-22(13-17)8-3-4-9-22/h17H,3-14H2,1-2H3,(H,23,24,25)
InChIKeyPWHOMMCDTDLDCU-UHFFFAOYSA-N
MW400.59 g/mol
LogP4.81
Rot. Bonds4

About 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine

5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 133377704) has the molecular formula C22H32N4OS and a molecular weight of 400.59 g/mol. Its IUPAC name is 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID133377704
Molecular FormulaC22H32N4OS
Molecular Weight400.59 g/mol
Exact Mass400.23
IUPAC Name5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1sc2nc(CN3CCCC3)nc(NC3CCOC4(CCCC4)C3)c2c1C
InChIInChI=1S/C22H32N4OS/c1-15-16(2)28-21-19(15)20(24-18(25-21)14-26-10-5-6-11-26)23-17-7-12-27-22(13-17)8-3-4-9-22/h17H,3-14H2,1-2H3,(H,23,24,25)
InChIKeyPWHOMMCDTDLDCU-UHFFFAOYSA-N
XLogP4.81
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.59
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine (CID 133377704) is 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is Cc1sc2nc(CN3CCCC3)nc(NC3CCOC4(CCCC4)C3)c2c1C.
What is the InChIKey of 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is PWHOMMCDTDLDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4OS/c1-15-16(2)28-21-19(15)20(24-18(25-21)14-26-10-5-6-11-26)23-17-7-12-27-22(13-17)8-3-4-9-22/h17H,3-14H2,1-2H3,(H,23,24,25).
What are the key properties of 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 400.59 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-N-(6-oxaspiro[4.5]decan-9-yl)-2-(pyrrolidin-1-ylmethyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 133377704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).