4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine

C27H29FN6OS — CID 164709756

IUPAC4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCOC1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C6CCCC6)c5s4)n3)nc2)CC1
InChIInChI=1S/C27H29FN6OS/c1-35-19-9-12-34(13-10-19)18-6-7-24(30-15-18)32-27-31-16-21(28)25(33-27)23-14-22-26(36-23)20(8-11-29-22)17-4-2-3-5-17/h6-8,11,14-17,19H,2-5,9-10,12-13H2,1H3,(H,30,31,32,33)
InChIKeyICCKJAWLBWPWFF-UHFFFAOYSA-N
MW504.64 g/mol
LogP6.30
Rot. Bonds6

About 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine

4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 164709756) has the molecular formula C27H29FN6OS and a molecular weight of 504.64 g/mol. Its IUPAC name is 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID164709756
Molecular FormulaC27H29FN6OS
Molecular Weight504.64 g/mol
Exact Mass504.21
IUPAC Name4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCOC1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C6CCCC6)c5s4)n3)nc2)CC1
InChIInChI=1S/C27H29FN6OS/c1-35-19-9-12-34(13-10-19)18-6-7-24(30-15-18)32-27-31-16-21(28)25(33-27)23-14-22-26(36-23)20(8-11-29-22)17-4-2-3-5-17/h6-8,11,14-17,19H,2-5,9-10,12-13H2,1H3,(H,30,31,32,33)
InChIKeyICCKJAWLBWPWFF-UHFFFAOYSA-N
XLogP6.30
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 164709756) is 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine is COC1CCN(c2ccc(Nc3ncc(F)c(-c4cc5nccc(C6CCCC6)c5s4)n3)nc2)CC1.
What is the InChIKey of 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is ICCKJAWLBWPWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6OS/c1-35-19-9-12-34(13-10-19)18-6-7-24(30-15-18)32-27-31-16-21(28)25(33-27)23-14-22-26(36-23)20(8-11-29-22)17-4-2-3-5-17/h6-8,11,14-17,19H,2-5,9-10,12-13H2,1H3,(H,30,31,32,33).
What are the key properties of 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 504.64 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-cyclopentylthieno[3,2-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methoxypiperidin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 164709756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).