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

C21H20FN9S — CID 146662521

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CCNCCc3nc4ccncc4[nH]3)nc12
InChIInChI=1S/C21H20FN9S/c22-13-2-1-6-25-15(13)11-26-20-19-21(28-12-27-20)32-18(31-19)5-9-23-8-4-17-29-14-3-7-24-10-16(14)30-17/h1-3,6-7,10,12,23H,4-5,8-9,11H2,(H,29,30)(H,26,27,28)
InChIKeyNDRZMVACZHKCIB-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.88
Rot. Bonds9

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

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 146662521) has the molecular formula C21H20FN9S and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID146662521
Molecular FormulaC21H20FN9S
Molecular Weight449.52 g/mol
Exact Mass449.15
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESFc1cccnc1CNc1ncnc2sc(CCNCCc3nc4ccncc4[nH]3)nc12
InChIInChI=1S/C21H20FN9S/c22-13-2-1-6-25-15(13)11-26-20-19-21(28-12-27-20)32-18(31-19)5-9-23-8-4-17-29-14-3-7-24-10-16(14)30-17/h1-3,6-7,10,12,23H,4-5,8-9,11H2,(H,29,30)(H,26,27,28)
InChIKeyNDRZMVACZHKCIB-UHFFFAOYSA-N
XLogP2.88
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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 N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 146662521) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Fc1cccnc1CNc1ncnc2sc(CCNCCc3nc4ccncc4[nH]3)nc12.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is NDRZMVACZHKCIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN9S/c22-13-2-1-6-25-15(13)11-26-20-19-21(28-12-27-20)32-18(31-19)5-9-23-8-4-17-29-14-3-7-24-10-16(14)30-17/h1-3,6-7,10,12,23H,4-5,8-9,11H2,(H,29,30)(H,26,27,28).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 449.52 g/mol, XLogP of 2.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(3H-imidazo[4,5-c]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 146662521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).