5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine

C16H18FN5S — CID 18792905

IUPAC5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Cc1sccc1F)cn2C1CCNCC1
InChIInChI=1S/C16H18FN5S/c17-12-3-6-23-13(12)7-10-8-22(11-1-4-19-5-2-11)16-14(10)15(18)20-9-21-16/h3,6,8-9,11,19H,1-2,4-5,7H2,(H2,18,20,21)
InChIKeyMUWFIBKKBPBIPH-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.73
Rot. Bonds3

About 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine

5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 18792905) has the molecular formula C16H18FN5S and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID18792905
Molecular FormulaC16H18FN5S
Molecular Weight331.42 g/mol
Exact Mass331.13
IUPAC Name5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2c1c(Cc1sccc1F)cn2C1CCNCC1
InChIInChI=1S/C16H18FN5S/c17-12-3-6-23-13(12)7-10-8-22(11-1-4-19-5-2-11)16-14(10)15(18)20-9-21-16/h3,6,8-9,11,19H,1-2,4-5,7H2,(H2,18,20,21)
InChIKeyMUWFIBKKBPBIPH-UHFFFAOYSA-N
XLogP2.73
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine (CID 18792905) is 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine is Nc1ncnc2c1c(Cc1sccc1F)cn2C1CCNCC1.
What is the InChIKey of 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is MUWFIBKKBPBIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN5S/c17-12-3-6-23-13(12)7-10-8-22(11-1-4-19-5-2-11)16-14(10)15(18)20-9-21-16/h3,6,8-9,11,19H,1-2,4-5,7H2,(H2,18,20,21).
What are the key properties of 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine?
5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 331.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-fluorothiophen-2-yl)methyl]-7-piperidin-4-ylpyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 18792905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).