4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol

C38H32N6O4S2 — CID 161429344

IUPAC4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol
SMILESC.COc1ccc(-c2ncc3ncc(-c4csc(CO)c4)cc3n2)cc1.OCc1cc(-c2cnc3cnc(-c4ccc(O)cc4)nc3c2)cs1
InChIInChI=1S/C19H15N3O2S.C18H13N3O2S.CH4/c1-24-15-4-2-12(3-5-15)19-21-9-18-17(22-19)7-13(8-20-18)14-6-16(10-23)25-11-14;22-9-15-5-13(10-24-15)12-6-16-17(19-7-12)8-20-18(21-16)11-1-3-14(23)4-2-11;/h2-9,11,23H,10H2,1H3;1-8,10,22-23H,9H2;1H4
InChIKeyVXUNDLOTIOTOOA-UHFFFAOYSA-N
MW700.85 g/mol
LogP8.18
Rot. Bonds7

About 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol

4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol (PubChem CID 161429344) has the molecular formula C38H32N6O4S2 and a molecular weight of 700.85 g/mol. Its IUPAC name is 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol
PubChem CID161429344
Molecular FormulaC38H32N6O4S2
Molecular Weight700.85 g/mol
Exact Mass700.19
IUPAC Name4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol
SMILESC.COc1ccc(-c2ncc3ncc(-c4csc(CO)c4)cc3n2)cc1.OCc1cc(-c2cnc3cnc(-c4ccc(O)cc4)nc3c2)cs1
InChIInChI=1S/C19H15N3O2S.C18H13N3O2S.CH4/c1-24-15-4-2-12(3-5-15)19-21-9-18-17(22-19)7-13(8-20-18)14-6-16(10-23)25-11-14;22-9-15-5-13(10-24-15)12-6-16-17(19-7-12)8-20-18(21-16)11-1-3-14(23)4-2-11;/h2-9,11,23H,10H2,1H3;1-8,10,22-23H,9H2;1H4
InChIKeyVXUNDLOTIOTOOA-UHFFFAOYSA-N
XLogP8.18
TPSA147.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.85
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol?
The IUPAC name of 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol (CID 161429344) is 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol.
What is the SMILES notation for 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol?
The canonical SMILES for 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol is C.COc1ccc(-c2ncc3ncc(-c4csc(CO)c4)cc3n2)cc1.OCc1cc(-c2cnc3cnc(-c4ccc(O)cc4)nc3c2)cs1.
What is the InChIKey of 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol?
The InChIKey is VXUNDLOTIOTOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O2S.C18H13N3O2S.CH4/c1-24-15-4-2-12(3-5-15)19-21-9-18-17(22-19)7-13(8-20-18)14-6-16(10-23)25-11-14;22-9-15-5-13(10-24-15)12-6-16-17(19-7-12)8-20-18(21-16)11-1-3-14(23)4-2-11;/h2-9,11,23H,10H2,1H3;1-8,10,22-23H,9H2;1H4.
What are the key properties of 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol?
4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol has a molecular weight of 700.85 g/mol, XLogP of 8.18, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[5-(hydroxymethyl)thiophen-3-yl]pyrido[3,2-d]pyrimidin-2-yl]phenol;methane;[4-[2-(4-methoxyphenyl)pyrido[3,2-d]pyrimidin-7-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 161429344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).