6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

C29H28FN5O2S — CID 163816525

IUPAC6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(-c2sc3nc(-c4nccn4C)nc(NC4CCC(OC)C4)c3c2-c2ccccc2)c1F
InChIInChI=1S/C29H28FN5O2S/c1-35-15-14-31-28(35)27-33-26(32-18-12-13-19(16-18)36-2)23-22(17-8-5-4-6-9-17)25(38-29(23)34-27)20-10-7-11-21(37-3)24(20)30/h4-11,14-15,18-19H,12-13,16H2,1-3H3,(H,32,33,34)
InChIKeyNRUZNXNJCWWPNO-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.55
Rot. Bonds7

About 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine

6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (PubChem CID 163816525) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
PubChem CID163816525
Molecular FormulaC29H28FN5O2S
Molecular Weight529.64 g/mol
Exact Mass529.19
IUPAC Name6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
SMILESCOc1cccc(-c2sc3nc(-c4nccn4C)nc(NC4CCC(OC)C4)c3c2-c2ccccc2)c1F
InChIInChI=1S/C29H28FN5O2S/c1-35-15-14-31-28(35)27-33-26(32-18-12-13-19(16-18)36-2)23-22(17-8-5-4-6-9-17)25(38-29(23)34-27)20-10-7-11-21(37-3)24(20)30/h4-11,14-15,18-19H,12-13,16H2,1-3H3,(H,32,33,34)
InChIKeyNRUZNXNJCWWPNO-UHFFFAOYSA-N
XLogP6.55
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine (CID 163816525) is 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is COc1cccc(-c2sc3nc(-c4nccn4C)nc(NC4CCC(OC)C4)c3c2-c2ccccc2)c1F.
What is the InChIKey of 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
The InChIKey is NRUZNXNJCWWPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-35-15-14-31-28(35)27-33-26(32-18-12-13-19(16-18)36-2)23-22(17-8-5-4-6-9-17)25(38-29(23)34-27)20-10-7-11-21(37-3)24(20)30/h4-11,14-15,18-19H,12-13,16H2,1-3H3,(H,32,33,34).
What are the key properties of 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine?
6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine has a molecular weight of 529.64 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-3-methoxyphenyl)-N-(3-methoxycyclopentyl)-2-(1-methylimidazol-2-yl)-5-phenylthieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 163816525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).