N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide

C26H21FIN7O2S — CID 89330705

IUPACN-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide
SMILESCC(=O)Nc1nc2cnc(N(C)c3ccc(F)c(NC(=O)c4cccc(C5(C#N)CC5)c4CI)c3)nc2s1
InChIInChI=1S/C26H21FIN7O2S/c1-14(36)31-25-33-21-12-30-24(34-23(21)38-25)35(2)15-6-7-19(27)20(10-15)32-22(37)16-4-3-5-18(17(16)11-28)26(13-29)8-9-26/h3-7,10,12H,8-9,11H2,1-2H3,(H,32,37)(H,31,33,36)
InChIKeyPCIFYVMBBWFEBJ-UHFFFAOYSA-N
MW641.47 g/mol
LogP5.69
Rot. Bonds7

About N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide

N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide (PubChem CID 89330705) has the molecular formula C26H21FIN7O2S and a molecular weight of 641.47 g/mol. Its IUPAC name is N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide.

Molecular Properties

Compound NameN-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide
PubChem CID89330705
Molecular FormulaC26H21FIN7O2S
Molecular Weight641.47 g/mol
Exact Mass641.05
IUPAC NameN-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide
SMILESCC(=O)Nc1nc2cnc(N(C)c3ccc(F)c(NC(=O)c4cccc(C5(C#N)CC5)c4CI)c3)nc2s1
InChIInChI=1S/C26H21FIN7O2S/c1-14(36)31-25-33-21-12-30-24(34-23(21)38-25)35(2)15-6-7-19(27)20(10-15)32-22(37)16-4-3-5-18(17(16)11-28)26(13-29)8-9-26/h3-7,10,12H,8-9,11H2,1-2H3,(H,32,37)(H,31,33,36)
InChIKeyPCIFYVMBBWFEBJ-UHFFFAOYSA-N
XLogP5.69
TPSA123.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.47
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide?
The IUPAC name of N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide (CID 89330705) is N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide.
What is the SMILES notation for N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide?
The canonical SMILES for N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide is CC(=O)Nc1nc2cnc(N(C)c3ccc(F)c(NC(=O)c4cccc(C5(C#N)CC5)c4CI)c3)nc2s1.
What is the InChIKey of N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide?
The InChIKey is PCIFYVMBBWFEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FIN7O2S/c1-14(36)31-25-33-21-12-30-24(34-23(21)38-25)35(2)15-6-7-19(27)20(10-15)32-22(37)16-4-3-5-18(17(16)11-28)26(13-29)8-9-26/h3-7,10,12H,8-9,11H2,1-2H3,(H,32,37)(H,31,33,36).
What are the key properties of N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide?
N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide has a molecular weight of 641.47 g/mol, XLogP of 5.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-acetamido-[1,3]thiazolo[5,4-d]pyrimidin-5-yl)-methylamino]-2-fluorophenyl]-3-(1-cyanocyclopropyl)-2-(iodomethyl)benzamide is sourced from PubChem (CID 89330705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).