6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine

C30H28FN5O3S — CID 163862022

IUPAC6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine
SMILESCOC1=CC2=C(c3c(-c4cccc(OC)c4F)sc4nc(-c5nccn5C)nc(N5CCC(OC)C5)c34)C2C=C1
InChIInChI=1S/C30H28FN5O3S/c1-35-13-11-32-29(35)27-33-28(36-12-10-17(15-36)38-3)24-23(22-18-9-8-16(37-2)14-20(18)22)26(40-30(24)34-27)19-6-5-7-21(39-4)25(19)31/h5-9,11,13-14,17-18H,10,12,15H2,1-4H3
InChIKeyPDJNONHADUEERC-UHFFFAOYSA-N
MW557.65 g/mol
LogP5.62
Rot. Bonds7

About 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine

6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine (PubChem CID 163862022) has the molecular formula C30H28FN5O3S and a molecular weight of 557.65 g/mol. Its IUPAC name is 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine
PubChem CID163862022
Molecular FormulaC30H28FN5O3S
Molecular Weight557.65 g/mol
Exact Mass557.19
IUPAC Name6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine
SMILESCOC1=CC2=C(c3c(-c4cccc(OC)c4F)sc4nc(-c5nccn5C)nc(N5CCC(OC)C5)c34)C2C=C1
InChIInChI=1S/C30H28FN5O3S/c1-35-13-11-32-29(35)27-33-28(36-12-10-17(15-36)38-3)24-23(22-18-9-8-16(37-2)14-20(18)22)26(40-30(24)34-27)19-6-5-7-21(39-4)25(19)31/h5-9,11,13-14,17-18H,10,12,15H2,1-4H3
InChIKeyPDJNONHADUEERC-UHFFFAOYSA-N
XLogP5.62
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.65
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine (CID 163862022) is 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine is COC1=CC2=C(c3c(-c4cccc(OC)c4F)sc4nc(-c5nccn5C)nc(N5CCC(OC)C5)c34)C2C=C1.
What is the InChIKey of 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine?
The InChIKey is PDJNONHADUEERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28FN5O3S/c1-35-13-11-32-29(35)27-33-28(36-12-10-17(15-36)38-3)24-23(22-18-9-8-16(37-2)14-20(18)22)26(40-30(24)34-27)19-6-5-7-21(39-4)25(19)31/h5-9,11,13-14,17-18H,10,12,15H2,1-4H3.
What are the key properties of 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine?
6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine has a molecular weight of 557.65 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-3-methoxyphenyl)-5-(3-methoxy-7-bicyclo[4.1.0]hepta-1(7),2,4-trienyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 163862022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).