N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

C22H26N8O2S — CID 134607111

IUPACN-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
SMILESCNC(=O)c1csc(Nc2nc(N(C)C3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C22H26N8O2S/c1-23-21(31)14-10-18(33-13-14)26-22-25-17-4-7-30(16-11-24-28(2)12-16)19(17)20(27-22)29(3)15-5-8-32-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H,23,31)(H,25,26,27)
InChIKeyUPMRNKNMLUOXEJ-UHFFFAOYSA-N
MW466.57 g/mol
LogP2.93
Rot. Bonds6

About N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide

N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 134607111) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
PubChem CID134607111
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC NameN-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
SMILESCNC(=O)c1csc(Nc2nc(N(C)C3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C22H26N8O2S/c1-23-21(31)14-10-18(33-13-14)26-22-25-17-4-7-30(16-11-24-28(2)12-16)19(17)20(27-22)29(3)15-5-8-32-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H,23,31)(H,25,26,27)
InChIKeyUPMRNKNMLUOXEJ-UHFFFAOYSA-N
XLogP2.93
TPSA102.13 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The IUPAC name of N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 134607111) is N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is CNC(=O)c1csc(Nc2nc(N(C)C3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1.
What is the InChIKey of N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The InChIKey is UPMRNKNMLUOXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-23-21(31)14-10-18(33-13-14)26-22-25-17-4-7-30(16-11-24-28(2)12-16)19(17)20(27-22)29(3)15-5-8-32-9-6-15/h4,7,10-13,15H,5-6,8-9H2,1-3H3,(H,23,31)(H,25,26,27).
What are the key properties of N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[[4-[methyl(oxan-4-yl)amino]-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 134607111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).