2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide

C24H27N5O4S — CID 6625676

IUPAC2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide
SMILESCCC(Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C24H27N5O4S/c1-2-19(22(30)27-16-6-4-3-5-7-16)34-24-28-21-20(25-10-11-26-21)23(31)29(24)13-15-8-9-17-18(12-15)33-14-32-17/h8-12,16,19H,2-7,13-14H2,1H3,(H,27,30)
InChIKeyPOWOJWFPOWIRPX-UHFFFAOYSA-N
MW481.58 g/mol
LogP3.28
Rot. Bonds7

About 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide

2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide (PubChem CID 6625676) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide.

Molecular Properties

Compound Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide
PubChem CID6625676
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide
SMILESCCC(Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1
InChIInChI=1S/C24H27N5O4S/c1-2-19(22(30)27-16-6-4-3-5-7-16)34-24-28-21-20(25-10-11-26-21)23(31)29(24)13-15-8-9-17-18(12-15)33-14-32-17/h8-12,16,19H,2-7,13-14H2,1H3,(H,27,30)
InChIKeyPOWOJWFPOWIRPX-UHFFFAOYSA-N
XLogP3.28
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide?
The IUPAC name of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide (CID 6625676) is 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide.
What is the SMILES notation for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide?
The canonical SMILES for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide is CCC(Sc1nc2nccnc2c(=O)n1Cc1ccc2c(c1)OCO2)C(=O)NC1CCCCC1.
What is the InChIKey of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide?
The InChIKey is POWOJWFPOWIRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-2-19(22(30)27-16-6-4-3-5-7-16)34-24-28-21-20(25-10-11-26-21)23(31)29(24)13-15-8-9-17-18(12-15)33-14-32-17/h8-12,16,19H,2-7,13-14H2,1H3,(H,27,30).
What are the key properties of 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide?
2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide has a molecular weight of 481.58 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzodioxol-5-ylmethyl)-4-oxopteridin-2-yl]sulfanyl-N-cyclohexylbutanamide is sourced from PubChem (CID 6625676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).