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

C24H25FN8S — CID 146662492

IUPAC2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1cc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2cc1C
InChIInChI=1S/C24H25FN8S/c1-14-10-17-18(11-15(14)2)32-20(31-17)5-8-26-9-6-21-33-22-23(29-13-30-24(22)34-21)28-12-19-16(25)4-3-7-27-19/h3-4,7,10-11,13,26H,5-6,8-9,12H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyMNRDKXUPDHCNLG-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.10
Rot. Bonds9

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

2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662492) has the molecular formula C24H25FN8S and a molecular weight of 476.59 g/mol. Its IUPAC name is 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662492
Molecular FormulaC24H25FN8S
Molecular Weight476.59 g/mol
Exact Mass476.19
IUPAC Name2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1cc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2cc1C
InChIInChI=1S/C24H25FN8S/c1-14-10-17-18(11-15(14)2)32-20(31-17)5-8-26-9-6-21-33-22-23(29-13-30-24(22)34-21)28-12-19-16(25)4-3-7-27-19/h3-4,7,10-11,13,26H,5-6,8-9,12H2,1-2H3,(H,31,32)(H,28,29,30)
InChIKeyMNRDKXUPDHCNLG-UHFFFAOYSA-N
XLogP4.10
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662492) is 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Cc1cc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2cc1C.
What is the InChIKey of 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is MNRDKXUPDHCNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN8S/c1-14-10-17-18(11-15(14)2)32-20(31-17)5-8-26-9-6-21-33-22-23(29-13-30-24(22)34-21)28-12-19-16(25)4-3-7-27-19/h3-4,7,10-11,13,26H,5-6,8-9,12H2,1-2H3,(H,31,32)(H,28,29,30).
What are the key properties of 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 476.59 g/mol, XLogP of 4.10, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).