4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

C29H34FN7S — CID 164709885

About 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine

4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (PubChem CID 164709885) has the molecular formula C29H34FN7S and a molecular weight of 531.71 g/mol. Its IUPAC name is 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• PubChem CID: 164709885
• Molecular Formula: C29H34FN7S
• Molecular Weight: 531.71 g/mol
• Exact Mass: 531.26
• IUPAC Name: 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine
• SMILES: CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4sc5c(C6CCCC6)ccnc5c4C)n3)nc2)CC1
• InChI: InChI=1S/C29H34FN7S/c1-3-36-12-14-37(15-13-36)18-20-8-9-24(32-16-20)34-29-33-17-23(30)26(35-29)27-19(2)25-28(38-27)22(10-11-31-25)21-6-4-5-7-21/h8-11,16-17,21H,3-7,12-15,18H2,1-2H3,(H,32,33,34,35)
• InChIKey: NPLGAMJJKYLPJA-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 70.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.71
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The IUPAC name of 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine (CID 164709885) is 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine.

What is the SMILES notation for 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The canonical SMILES for 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4sc5c(C6CCCC6)ccnc5c4C)n3)nc2)CC1.

What is the InChIKey of 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

The InChIKey is NPLGAMJJKYLPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7S/c1-3-36-12-14-37(15-13-36)18-20-8-9-24(32-16-20)34-29-33-17-23(30)26(35-29)27-19(2)25-28(38-27)22(10-11-31-25)21-6-4-5-7-21/h8-11,16-17,21H,3-7,12-15,18H2,1-2H3,(H,32,33,34,35).

What are the key properties of 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine?

4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine has a molecular weight of 531.71 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(7-cyclopentyl-3-methylthieno[3,2-b]pyridin-2-yl)-N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 164709885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).