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

C22H26N8O2S — CID 135129183

IUPACN-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
SMILESCCNC(=O)c1csc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C22H26N8O2S/c1-3-23-21(31)14-10-18(33-13-14)27-22-26-17-4-7-30(16-11-24-29(2)12-16)19(17)20(28-22)25-15-5-8-32-9-6-15/h4,7,10-13,15H,3,5-6,8-9H2,1-2H3,(H,23,31)(H2,25,26,27,28)
InChIKeyZVDIWKOZPUDZTK-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.30
Rot. Bonds7

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

N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 135129183) has the molecular formula C22H26N8O2S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
PubChem CID135129183
Molecular FormulaC22H26N8O2S
Molecular Weight466.57 g/mol
Exact Mass466.19
IUPAC NameN-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
SMILESCCNC(=O)c1csc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C22H26N8O2S/c1-3-23-21(31)14-10-18(33-13-14)27-22-26-17-4-7-30(16-11-24-29(2)12-16)19(17)20(28-22)25-15-5-8-32-9-6-15/h4,7,10-13,15H,3,5-6,8-9H2,1-2H3,(H,23,31)(H2,25,26,27,28)
InChIKeyZVDIWKOZPUDZTK-UHFFFAOYSA-N
XLogP3.30
TPSA110.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The IUPAC name of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 135129183) is N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is CCNC(=O)c1csc(Nc2nc(NC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1.
What is the InChIKey of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The InChIKey is ZVDIWKOZPUDZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O2S/c1-3-23-21(31)14-10-18(33-13-14)27-22-26-17-4-7-30(16-11-24-29(2)12-16)19(17)20(28-22)25-15-5-8-32-9-6-15/h4,7,10-13,15H,3,5-6,8-9H2,1-2H3,(H,23,31)(H2,25,26,27,28).
What are the key properties of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 466.57 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 135129183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).