2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C25H25FN8S — CID 146662627

IUPAC2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CC3CCCC(Cc4nc5ccccc5[nH]4)N3)nc12
InChIInChI=1S/C25H25FN8S/c26-17-7-4-10-27-20(17)13-28-24-23-25(30-14-29-24)35-22(34-23)12-16-6-3-5-15(31-16)11-21-32-18-8-1-2-9-19(18)33-21/h1-2,4,7-10,14-16,31H,3,5-6,11-13H2,(H,32,33)(H,28,29,30)
InChIKeyGXKWUNMHBOPJFN-UHFFFAOYSA-N
MW488.60 g/mol
LogP4.40
Rot. Bonds7

About 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662627) has the molecular formula C25H25FN8S and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662627
Molecular FormulaC25H25FN8S
Molecular Weight488.60 g/mol
Exact Mass488.19
IUPAC Name2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CC3CCCC(Cc4nc5ccccc5[nH]4)N3)nc12
InChIInChI=1S/C25H25FN8S/c26-17-7-4-10-27-20(17)13-28-24-23-25(30-14-29-24)35-22(34-23)12-16-6-3-5-15(31-16)11-21-32-18-8-1-2-9-19(18)33-21/h1-2,4,7-10,14-16,31H,3,5-6,11-13H2,(H,32,33)(H,28,29,30)
InChIKeyGXKWUNMHBOPJFN-UHFFFAOYSA-N
XLogP4.40
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662627) is 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Fc1cccnc1CNc1ncnc2sc(CC3CCCC(Cc4nc5ccccc5[nH]4)N3)nc12.
What is the InChIKey of 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is GXKWUNMHBOPJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8S/c26-17-7-4-10-27-20(17)13-28-24-23-25(30-14-29-24)35-22(34-23)12-16-6-3-5-15(31-16)11-21-32-18-8-1-2-9-19(18)33-21/h1-2,4,7-10,14-16,31H,3,5-6,11-13H2,(H,32,33)(H,28,29,30).
What are the key properties of 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 488.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(1H-benzimidazol-2-ylmethyl)piperidin-2-yl]methyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).