4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine

C23H29FN4S — CID 141172121

IUPAC4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(NCCCC2CCN(CCF)CC2)nc1-c1cc2ccccc2s1
InChIInChI=1S/C23H29FN4S/c1-17-16-26-23(25-11-4-5-18-8-12-28(13-9-18)14-10-24)27-22(17)21-15-19-6-2-3-7-20(19)29-21/h2-3,6-7,15-16,18H,4-5,8-14H2,1H3,(H,25,26,27)
InChIKeyMHECXMWDWJHGKR-UHFFFAOYSA-N
MW412.58 g/mol
LogP5.54
Rot. Bonds8

About 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine

4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine (PubChem CID 141172121) has the molecular formula C23H29FN4S and a molecular weight of 412.58 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine
PubChem CID141172121
Molecular FormulaC23H29FN4S
Molecular Weight412.58 g/mol
Exact Mass412.21
IUPAC Name4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine
SMILESCc1cnc(NCCCC2CCN(CCF)CC2)nc1-c1cc2ccccc2s1
InChIInChI=1S/C23H29FN4S/c1-17-16-26-23(25-11-4-5-18-8-12-28(13-9-18)14-10-24)27-22(17)21-15-19-6-2-3-7-20(19)29-21/h2-3,6-7,15-16,18H,4-5,8-14H2,1H3,(H,25,26,27)
InChIKeyMHECXMWDWJHGKR-UHFFFAOYSA-N
XLogP5.54
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine?
The IUPAC name of 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine (CID 141172121) is 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine is Cc1cnc(NCCCC2CCN(CCF)CC2)nc1-c1cc2ccccc2s1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine?
The InChIKey is MHECXMWDWJHGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4S/c1-17-16-26-23(25-11-4-5-18-8-12-28(13-9-18)14-10-24)27-22(17)21-15-19-6-2-3-7-20(19)29-21/h2-3,6-7,15-16,18H,4-5,8-14H2,1H3,(H,25,26,27).
What are the key properties of 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine?
4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine has a molecular weight of 412.58 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-N-[3-[1-(2-fluoroethyl)piperidin-4-yl]propyl]-5-methylpyrimidin-2-amine is sourced from PubChem (CID 141172121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).