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

C27H29FN6S — CID 164709733

IUPAC4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc5c(C6CCCC6)ccnc5s4)n3)nc2)CC1
InChIInChI=1S/C27H29FN6S/c1-34-12-9-17(10-13-34)19-6-7-24(30-15-19)32-27-31-16-22(28)25(33-27)23-14-21-20(18-4-2-3-5-18)8-11-29-26(21)35-23/h6-8,11,14-18H,2-5,9-10,12-13H2,1H3,(H,30,31,32,33)
InChIKeyUZTSUVFUVCTNHP-UHFFFAOYSA-N
MW488.64 g/mol
LogP6.50
Rot. Bonds5

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

4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine (PubChem CID 164709733) has the molecular formula C27H29FN6S and a molecular weight of 488.64 g/mol. Its IUPAC name is 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
PubChem CID164709733
Molecular FormulaC27H29FN6S
Molecular Weight488.64 g/mol
Exact Mass488.22
IUPAC Name4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine
SMILESCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc5c(C6CCCC6)ccnc5s4)n3)nc2)CC1
InChIInChI=1S/C27H29FN6S/c1-34-12-9-17(10-13-34)19-6-7-24(30-15-19)32-27-31-16-22(28)25(33-27)23-14-21-20(18-4-2-3-5-18)8-11-29-26(21)35-23/h6-8,11,14-18H,2-5,9-10,12-13H2,1H3,(H,30,31,32,33)
InChIKeyUZTSUVFUVCTNHP-UHFFFAOYSA-N
XLogP6.50
TPSA66.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine (CID 164709733) is 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine is CN1CCC(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-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is UZTSUVFUVCTNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6S/c1-34-12-9-17(10-13-34)19-6-7-24(30-15-19)32-27-31-16-22(28)25(33-27)23-14-21-20(18-4-2-3-5-18)8-11-29-26(21)35-23/h6-8,11,14-18H,2-5,9-10,12-13H2,1H3,(H,30,31,32,33).
What are the key properties of 4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine?
4-(4-cyclopentylthieno[2,3-b]pyridin-2-yl)-5-fluoro-N-[5-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 488.64 g/mol, XLogP of 6.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-methylpiperidin-4-yl)-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 164709733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).