4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

C27H30FN7S — CID 164709918

IUPAC4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5c(C6CCCC6)ccnc5s4)n3)nc2)CC1
InChIInChI=1S/C27H30FN7S/c1-2-34-11-13-35(14-12-34)19-7-8-24(30-16-19)32-27-31-17-22(28)25(33-27)23-15-21-20(18-5-3-4-6-18)9-10-29-26(21)36-23/h7-10,15-18H,2-6,11-14H2,1H3,(H,30,31,32,33)
InChIKeyWZFZDAMMJSWWGV-UHFFFAOYSA-N
MW503.65 g/mol
LogP5.83
Rot. Bonds6

About 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 164709918) has the molecular formula C27H30FN7S and a molecular weight of 503.65 g/mol. Its IUPAC name is 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
PubChem CID164709918
Molecular FormulaC27H30FN7S
Molecular Weight503.65 g/mol
Exact Mass503.23
IUPAC Name4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5c(C6CCCC6)ccnc5s4)n3)nc2)CC1
InChIInChI=1S/C27H30FN7S/c1-2-34-11-13-35(14-12-34)19-7-8-24(30-16-19)32-27-31-17-22(28)25(33-27)23-15-21-20(18-5-3-4-6-18)9-10-29-26(21)36-23/h7-10,15-18H,2-6,11-14H2,1H3,(H,30,31,32,33)
InChIKeyWZFZDAMMJSWWGV-UHFFFAOYSA-N
XLogP5.83
TPSA70.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 55.83
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)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 164709918) is 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc5c(C6CCCC6)ccnc5s4)n3)nc2)CC1.
What is the InChIKey of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
The InChIKey is WZFZDAMMJSWWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7S/c1-2-34-11-13-35(14-12-34)19-7-8-24(30-16-19)32-27-31-17-22(28)25(33-27)23-15-21-20(18-5-3-4-6-18)9-10-29-26(21)36-23/h7-10,15-18H,2-6,11-14H2,1H3,(H,30,31,32,33).
What are the key properties of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?
4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 503.65 g/mol, XLogP of 5.83, 6 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)-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 164709918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).