7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide

C22H19ClFN5O2S — CID 59462687

IUPAC7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(CNc2cn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1
InChIInChI=1S/C22H19ClFN5O2S/c1-12(30)18-6-4-14(32-18)9-25-17-10-29(2)21-19(17)27-11-28-20(21)22(31)26-8-13-3-5-16(24)15(23)7-13/h3-7,10-11,25H,8-9H2,1-2H3,(H,26,31)
InChIKeyRJNITNSMUKJNFD-UHFFFAOYSA-N
MW471.95 g/mol
LogP4.57
Rot. Bonds7

About 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide

7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide (PubChem CID 59462687) has the molecular formula C22H19ClFN5O2S and a molecular weight of 471.95 g/mol. Its IUPAC name is 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
PubChem CID59462687
Molecular FormulaC22H19ClFN5O2S
Molecular Weight471.95 g/mol
Exact Mass471.09
IUPAC Name7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide
SMILESCC(=O)c1ccc(CNc2cn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1
InChIInChI=1S/C22H19ClFN5O2S/c1-12(30)18-6-4-14(32-18)9-25-17-10-29(2)21-19(17)27-11-28-20(21)22(31)26-8-13-3-5-16(24)15(23)7-13/h3-7,10-11,25H,8-9H2,1-2H3,(H,26,31)
InChIKeyRJNITNSMUKJNFD-UHFFFAOYSA-N
XLogP4.57
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.95
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide?
The IUPAC name of 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide (CID 59462687) is 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide.
What is the SMILES notation for 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide?
The canonical SMILES for 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide is CC(=O)c1ccc(CNc2cn(C)c3c(C(=O)NCc4ccc(F)c(Cl)c4)ncnc23)s1.
What is the InChIKey of 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide?
The InChIKey is RJNITNSMUKJNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O2S/c1-12(30)18-6-4-14(32-18)9-25-17-10-29(2)21-19(17)27-11-28-20(21)22(31)26-8-13-3-5-16(24)15(23)7-13/h3-7,10-11,25H,8-9H2,1-2H3,(H,26,31).
What are the key properties of 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide?
7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide has a molecular weight of 471.95 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-acetylthiophen-2-yl)methylamino]-N-[(3-chloro-4-fluorophenyl)methyl]-5-methylpyrrolo[3,2-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 59462687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).