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

C22H22FN9S — CID 154939360

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1cnc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C22H22FN9S/c1-13-9-15-20(26-10-13)31-17(30-15)4-7-24-8-5-18-32-19-21(28-12-29-22(19)33-18)27-11-16-14(23)3-2-6-25-16/h2-3,6,9-10,12,24H,4-5,7-8,11H2,1H3,(H,26,30,31)(H,27,28,29)
InChIKeyNPAZVIIBXRCBLS-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.19
Rot. Bonds9

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

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 154939360) has the molecular formula C22H22FN9S and a molecular weight of 463.55 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]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-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID154939360
Molecular FormulaC22H22FN9S
Molecular Weight463.55 g/mol
Exact Mass463.17
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1cnc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1
InChIInChI=1S/C22H22FN9S/c1-13-9-15-20(26-10-13)31-17(30-15)4-7-24-8-5-18-32-19-21(28-12-29-22(19)33-18)27-11-16-14(23)3-2-6-25-16/h2-3,6,9-10,12,24H,4-5,7-8,11H2,1H3,(H,26,30,31)(H,27,28,29)
InChIKeyNPAZVIIBXRCBLS-UHFFFAOYSA-N
XLogP3.19
TPSA117.19 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.19
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-(6-methyl-1H-imidazo[4,5-b]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-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 154939360) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]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-(6-methyl-1H-imidazo[4,5-b]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-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Cc1cnc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)[nH]c2c1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is NPAZVIIBXRCBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN9S/c1-13-9-15-20(26-10-13)31-17(30-15)4-7-24-8-5-18-32-19-21(28-12-29-22(19)33-18)27-11-16-14(23)3-2-6-25-16/h2-3,6,9-10,12,24H,4-5,7-8,11H2,1H3,(H,26,30,31)(H,27,28,29).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 463.55 g/mol, XLogP of 3.19, 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-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 154939360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).