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

C22H25N7O3S — CID 135129366

IUPACN-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCCNC(=O)c1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C22H25N7O3S/c1-3-23-20(30)18-10-14(13-33-18)25-22-26-17-4-7-29(15-11-24-28(2)12-15)19(17)21(27-22)32-16-5-8-31-9-6-16/h4,7,10-13,16H,3,5-6,8-9H2,1-2H3,(H,23,30)(H,25,26,27)
InChIKeyLXMPAFKZSJIAKH-UHFFFAOYSA-N
MW467.56 g/mol
LogP3.27
Rot. Bonds7

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

N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (PubChem CID 135129366) has the molecular formula C22H25N7O3S and a molecular weight of 467.56 g/mol. Its IUPAC name is N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
PubChem CID135129366
Molecular FormulaC22H25N7O3S
Molecular Weight467.56 g/mol
Exact Mass467.17
IUPAC NameN-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
SMILESCCNC(=O)c1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1
InChIInChI=1S/C22H25N7O3S/c1-3-23-20(30)18-10-14(13-33-18)25-22-26-17-4-7-29(15-11-24-28(2)12-15)19(17)21(27-22)32-16-5-8-31-9-6-16/h4,7,10-13,16H,3,5-6,8-9H2,1-2H3,(H,23,30)(H,25,26,27)
InChIKeyLXMPAFKZSJIAKH-UHFFFAOYSA-N
XLogP3.27
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The IUPAC name of N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide (CID 135129366) is N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is CCNC(=O)c1cc(Nc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)cs1.
What is the InChIKey of N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
The InChIKey is LXMPAFKZSJIAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3S/c1-3-23-20(30)18-10-14(13-33-18)25-22-26-17-4-7-29(15-11-24-28(2)12-15)19(17)21(27-22)32-16-5-8-31-9-6-16/h4,7,10-13,16H,3,5-6,8-9H2,1-2H3,(H,23,30)(H,25,26,27).
What are the key properties of N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide?
N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide has a molecular weight of 467.56 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 135129366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).