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

C26H28FN7S — CID 164709829

IUPAC4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5c(C6CCCC6)ccnc5s4)n3)nc2)CC1
InChIInChI=1S/C26H28FN7S/c1-33-10-12-34(13-11-33)18-6-7-23(29-15-18)31-26-30-16-21(27)24(32-26)22-14-20-19(17-4-2-3-5-17)8-9-28-25(20)35-22/h6-9,14-17H,2-5,10-13H2,1H3,(H,29,30,31,32)
InChIKeyIIVVSGOAXKZVGI-UHFFFAOYSA-N
MW489.62 g/mol
LogP5.44
Rot. Bonds5

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

4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 164709829) has the molecular formula C26H28FN7S and a molecular weight of 489.62 g/mol. Its IUPAC name is 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID164709829
Molecular FormulaC26H28FN7S
Molecular Weight489.62 g/mol
Exact Mass489.21
IUPAC Name4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5c(C6CCCC6)ccnc5s4)n3)nc2)CC1
InChIInChI=1S/C26H28FN7S/c1-33-10-12-34(13-11-33)18-6-7-23(29-15-18)31-26-30-16-21(27)24(32-26)22-14-20-19(17-4-2-3-5-17)8-9-28-25(20)35-22/h6-9,14-17H,2-5,10-13H2,1H3,(H,29,30,31,32)
InChIKeyIIVVSGOAXKZVGI-UHFFFAOYSA-N
XLogP5.44
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine (CID 164709829) is 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is CN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5c(C6CCCC6)ccnc5s4)n3)nc2)CC1.
What is the InChIKey of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is IIVVSGOAXKZVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7S/c1-33-10-12-34(13-11-33)18-6-7-23(29-15-18)31-26-30-16-21(27)24(32-26)22-14-20-19(17-4-2-3-5-17)8-9-28-25(20)35-22/h6-9,14-17H,2-5,10-13H2,1H3,(H,29,30,31,32).
What are the key properties of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine?
4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 489.62 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 164709829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).