N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine

C24H24FN7S — CID 154939509

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine
SMILESCc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)nccc4s3)[nH]c2c1
InChIInChI=1S/C24H24FN7S/c1-15-4-5-17-18(13-15)31-21(30-17)7-10-26-11-8-22-32-23-20(33-22)6-12-28-24(23)29-14-19-16(25)3-2-9-27-19/h2-6,9,12-13,26H,7-8,10-11,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyHMDRSDPNLQJFPU-UHFFFAOYSA-N
MW461.57 g/mol
LogP4.40
Rot. Bonds9

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

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine (PubChem CID 154939509) has the molecular formula C24H24FN7S and a molecular weight of 461.57 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine
PubChem CID154939509
Molecular FormulaC24H24FN7S
Molecular Weight461.57 g/mol
Exact Mass461.18
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine
SMILESCc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)nccc4s3)[nH]c2c1
InChIInChI=1S/C24H24FN7S/c1-15-4-5-17-18(13-15)31-21(30-17)7-10-26-11-8-22-32-23-20(33-22)6-12-28-24(23)29-14-19-16(25)3-2-9-27-19/h2-6,9,12-13,26H,7-8,10-11,14H2,1H3,(H,28,29)(H,30,31)
InChIKeyHMDRSDPNLQJFPU-UHFFFAOYSA-N
XLogP4.40
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine (CID 154939509) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine is Cc1ccc2nc(CCNCCc3nc4c(NCc5ncccc5F)nccc4s3)[nH]c2c1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine?
The InChIKey is HMDRSDPNLQJFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN7S/c1-15-4-5-17-18(13-15)31-21(30-17)7-10-26-11-8-22-32-23-20(33-22)6-12-28-24(23)29-14-19-16(25)3-2-9-27-19/h2-6,9,12-13,26H,7-8,10-11,14H2,1H3,(H,28,29)(H,30,31).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine has a molecular weight of 461.57 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-(6-methyl-1H-benzimidazol-2-yl)ethylamino]ethyl]-[1,3]thiazolo[4,5-c]pyridin-4-amine is sourced from PubChem (CID 154939509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).