8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one

C26H29N5O2S — CID 159985171

IUPAC8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(Cc3ccc(C(=O)CCc4cncs4)cc3)nc2N1CC1CC1
InChIInChI=1S/C26H29N5O2S/c1-3-21-26(33)30(2)22-14-28-24(29-25(22)31(21)15-18-4-5-18)12-17-6-8-19(9-7-17)23(32)11-10-20-13-27-16-34-20/h6-9,13-14,16,18,21H,3-5,10-12,15H2,1-2H3
InChIKeyMSPNEZDGXHHYOA-UHFFFAOYSA-N
MW475.62 g/mol
LogP4.31
Rot. Bonds9

About 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one

8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one (PubChem CID 159985171) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one.

Molecular Properties

Compound Name8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one
PubChem CID159985171
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one
SMILESCCC1C(=O)N(C)c2cnc(Cc3ccc(C(=O)CCc4cncs4)cc3)nc2N1CC1CC1
InChIInChI=1S/C26H29N5O2S/c1-3-21-26(33)30(2)22-14-28-24(29-25(22)31(21)15-18-4-5-18)12-17-6-8-19(9-7-17)23(32)11-10-20-13-27-16-34-20/h6-9,13-14,16,18,21H,3-5,10-12,15H2,1-2H3
InChIKeyMSPNEZDGXHHYOA-UHFFFAOYSA-N
XLogP4.31
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one?
The IUPAC name of 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one (CID 159985171) is 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one.
What is the SMILES notation for 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one?
The canonical SMILES for 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one is CCC1C(=O)N(C)c2cnc(Cc3ccc(C(=O)CCc4cncs4)cc3)nc2N1CC1CC1.
What is the InChIKey of 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one?
The InChIKey is MSPNEZDGXHHYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-3-21-26(33)30(2)22-14-28-24(29-25(22)31(21)15-18-4-5-18)12-17-6-8-19(9-7-17)23(32)11-10-20-13-27-16-34-20/h6-9,13-14,16,18,21H,3-5,10-12,15H2,1-2H3.
What are the key properties of 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one?
8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one has a molecular weight of 475.62 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(cyclopropylmethyl)-7-ethyl-5-methyl-2-[[4-[3-(1,3-thiazol-5-yl)propanoyl]phenyl]methyl]-7H-pteridin-6-one is sourced from PubChem (CID 159985171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).