6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine

C27H26N6O2S — CID 167390177

IUPAC6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(OC)C4)c3c2-c2ccccc2)cn1
InChIInChI=1S/C27H26N6O2S/c1-32-14-12-28-26(32)24-30-25(33-13-11-19(16-33)34-2)22-21(17-7-5-4-6-8-17)23(36-27(22)31-24)18-9-10-20(35-3)29-15-18/h4-10,12,14-15,19H,11,13,16H2,1-3H3
InChIKeyJWSNZGNGABMFKD-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.05
Rot. Bonds6

About 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine

6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine (PubChem CID 167390177) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine
PubChem CID167390177
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(OC)C4)c3c2-c2ccccc2)cn1
InChIInChI=1S/C27H26N6O2S/c1-32-14-12-28-26(32)24-30-25(33-13-11-19(16-33)34-2)22-21(17-7-5-4-6-8-17)23(36-27(22)31-24)18-9-10-20(35-3)29-15-18/h4-10,12,14-15,19H,11,13,16H2,1-3H3
InChIKeyJWSNZGNGABMFKD-UHFFFAOYSA-N
XLogP5.05
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine?
The IUPAC name of 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine (CID 167390177) is 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine?
The canonical SMILES for 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine is COc1ccc(-c2sc3nc(-c4nccn4C)nc(N4CCC(OC)C4)c3c2-c2ccccc2)cn1.
What is the InChIKey of 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine?
The InChIKey is JWSNZGNGABMFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-32-14-12-28-26(32)24-30-25(33-13-11-19(16-33)34-2)22-21(17-7-5-4-6-8-17)23(36-27(22)31-24)18-9-10-20(35-3)29-15-18/h4-10,12,14-15,19H,11,13,16H2,1-3H3.
What are the key properties of 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine?
6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine has a molecular weight of 498.61 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-methoxy-3-pyridinyl)-4-(3-methoxypyrrolidin-1-yl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 167390177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).