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

C23H22FN7OS — CID 154939485

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)oc2c1
InChIInChI=1S/C23H22FN7OS/c1-14-4-5-16-18(11-14)32-19(30-16)6-9-25-10-7-20-31-21-22(28-13-29-23(21)33-20)27-12-17-15(24)3-2-8-26-17/h2-5,8,11,13,25H,6-7,9-10,12H2,1H3,(H,27,28,29)
InChIKeyZKLLKZULCDPPIC-UHFFFAOYSA-N
MW463.54 g/mol
LogP4.06
Rot. Bonds9

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

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 154939485) has the molecular formula C23H22FN7OS and a molecular weight of 463.54 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-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-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID154939485
Molecular FormulaC23H22FN7OS
Molecular Weight463.54 g/mol
Exact Mass463.16
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)oc2c1
InChIInChI=1S/C23H22FN7OS/c1-14-4-5-16-18(11-14)32-19(30-16)6-9-25-10-7-20-31-21-22(28-13-29-23(21)33-20)27-12-17-15(24)3-2-8-26-17/h2-5,8,11,13,25H,6-7,9-10,12H2,1H3,(H,27,28,29)
InChIKeyZKLLKZULCDPPIC-UHFFFAOYSA-N
XLogP4.06
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 54.06
H-Bond Donors ≤ 52
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-1,3-benzoxazol-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-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 154939485) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-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-1,3-benzoxazol-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-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Cc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)ncnc4s3)oc2c1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is ZKLLKZULCDPPIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN7OS/c1-14-4-5-16-18(11-14)32-19(30-16)6-9-25-10-7-20-31-21-22(28-13-29-23(21)33-20)27-12-17-15(24)3-2-8-26-17/h2-5,8,11,13,25H,6-7,9-10,12H2,1H3,(H,27,28,29).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 463.54 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 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-1,3-benzoxazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 154939485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).