4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

C28H30ClFN6S — CID 164709833

About 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 164709833) has the molecular formula C28H30ClFN6S and a molecular weight of 537.11 g/mol. Its IUPAC name is 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
• PubChem CID: 164709833
• Molecular Formula: C28H30ClFN6S
• Molecular Weight: 537.11 g/mol
• Exact Mass: 536.19
• IUPAC Name: 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine
• SMILES: CCN1CCC(c2ccc(Nc3ncc(F)c(-c4sc5c(C6CCCC6)ccnc5c4Cl)n3)nc2)CC1
• InChI: InChI=1S/C28H30ClFN6S/c1-2-36-13-10-17(11-14-36)19-7-8-22(32-15-19)34-28-33-16-21(30)24(35-28)27-23(29)25-26(37-27)20(9-12-31-25)18-5-3-4-6-18/h7-9,12,15-18H,2-6,10-11,13-14H2,1H3,(H,32,33,34,35)
• InChIKey: FLBXCPJNGUOJQP-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 66.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.11
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The IUPAC name of 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 164709833) is 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine.

What is the SMILES notation for 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The canonical SMILES for 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCC(c2ccc(Nc3ncc(F)c(-c4sc5c(C6CCCC6)ccnc5c4Cl)n3)nc2)CC1.

What is the InChIKey of 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The InChIKey is FLBXCPJNGUOJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN6S/c1-2-36-13-10-17(11-14-36)19-7-8-22(32-15-19)34-28-33-16-21(30)24(35-28)27-23(29)25-26(37-27)20(9-12-31-25)18-5-3-4-6-18/h7-9,12,15-18H,2-6,10-11,13-14H2,1H3,(H,32,33,34,35).

What are the key properties of 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine?

4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 537.11 g/mol, XLogP of 7.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-chloro-7-cyclopentylthieno[3,2-b]pyridin-2-yl)-N-[5-(1-ethylpiperidin-4-yl)-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 164709833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).