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

C22H20ClFN8S — CID 146662518

IUPAC2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1nc(Cl)nc2sc(CCNCCc3nc4ccccc4[nH]3)nc12
InChIInChI=1S/C22H20ClFN8S/c23-22-31-20(27-12-16-13(24)4-3-9-26-16)19-21(32-22)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12H2,(H,28,29)(H,27,31,32)
InChIKeyGERILMCXQAAYPF-UHFFFAOYSA-N
MW482.98 g/mol
LogP4.14
Rot. Bonds9

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

2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662518) has the molecular formula C22H20ClFN8S and a molecular weight of 482.98 g/mol. Its IUPAC name is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662518
Molecular FormulaC22H20ClFN8S
Molecular Weight482.98 g/mol
Exact Mass482.12
IUPAC Name2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1nc(Cl)nc2sc(CCNCCc3nc4ccccc4[nH]3)nc12
InChIInChI=1S/C22H20ClFN8S/c23-22-31-20(27-12-16-13(24)4-3-9-26-16)19-21(32-22)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12H2,(H,28,29)(H,27,31,32)
InChIKeyGERILMCXQAAYPF-UHFFFAOYSA-N
XLogP4.14
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.98
LogP ≤ 54.14
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-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662518) is 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Fc1cccnc1CNc1nc(Cl)nc2sc(CCNCCc3nc4ccccc4[nH]3)nc12.
What is the InChIKey of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is GERILMCXQAAYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN8S/c23-22-31-20(27-12-16-13(24)4-3-9-26-16)19-21(32-22)33-18(30-19)8-11-25-10-7-17-28-14-5-1-2-6-15(14)29-17/h1-6,9,25H,7-8,10-12H2,(H,28,29)(H,27,31,32).
What are the key properties of 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 482.98 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-5-chloro-N-[(3-fluoro-2-pyridinyl)methyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).