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

C21H24N8O2S — CID 135129130

IUPACN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCNC(=O)c1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C21H24N8O2S/c1-22-20(30)17-9-14(12-32-17)25-21-26-16-3-6-29(15-10-23-28(2)11-15)18(16)19(27-21)24-13-4-7-31-8-5-13/h3,6,9-13H,4-5,7-8H2,1-2H3,(H,22,30)(H2,24,25,26,27)
InChIKeyZAEPUJKDBNMLQF-UHFFFAOYSA-N
MW452.54 g/mol
LogP2.91
Rot. Bonds6

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

N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (PubChem CID 135129130) has the molecular formula C21H24N8O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
PubChem CID135129130
Molecular FormulaC21H24N8O2S
Molecular Weight452.54 g/mol
Exact Mass452.17
IUPAC NameN-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCNC(=O)c1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C21H24N8O2S/c1-22-20(30)17-9-14(12-32-17)25-21-26-16-3-6-29(15-10-23-28(2)11-15)18(16)19(27-21)24-13-4-7-31-8-5-13/h3,6,9-13H,4-5,7-8H2,1-2H3,(H,22,30)(H2,24,25,26,27)
InChIKeyZAEPUJKDBNMLQF-UHFFFAOYSA-N
XLogP2.91
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The IUPAC name of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (CID 135129130) is N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is CNC(=O)c1cc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.
What is the InChIKey of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The InChIKey is ZAEPUJKDBNMLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N8O2S/c1-22-20(30)17-9-14(12-32-17)25-21-26-16-3-6-29(15-10-23-28(2)11-15)18(16)19(27-21)24-13-4-7-31-8-5-13/h3,6,9-13H,4-5,7-8H2,1-2H3,(H,22,30)(H2,24,25,26,27).
What are the key properties of N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 135129130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).