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

C20H23N7O3S — CID 135129190

IUPACN-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
SMILESCCNC(=O)c1csc(Nc2nc(OCCOC)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C20H23N7O3S/c1-4-21-18(28)13-9-16(31-12-13)24-20-23-15-5-6-27(14-10-22-26(2)11-14)17(15)19(25-20)30-8-7-29-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,28)(H,23,24,25)
InChIKeyPAHLXQLKHNUTJN-UHFFFAOYSA-N
MW441.52 g/mol
LogP2.73
Rot. Bonds9

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

N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (PubChem CID 135129190) has the molecular formula C20H23N7O3S and a molecular weight of 441.52 g/mol. Its IUPAC name is N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
PubChem CID135129190
Molecular FormulaC20H23N7O3S
Molecular Weight441.52 g/mol
Exact Mass441.16
IUPAC NameN-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
SMILESCCNC(=O)c1csc(Nc2nc(OCCOC)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C20H23N7O3S/c1-4-21-18(28)13-9-16(31-12-13)24-20-23-15-5-6-27(14-10-22-26(2)11-14)17(15)19(25-20)30-8-7-29-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,28)(H,23,24,25)
InChIKeyPAHLXQLKHNUTJN-UHFFFAOYSA-N
XLogP2.73
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.52
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The IUPAC name of N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide (CID 135129190) is N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The canonical SMILES for N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is CCNC(=O)c1csc(Nc2nc(OCCOC)c3c(ccn3-c3cnn(C)c3)n2)c1.
What is the InChIKey of N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
The InChIKey is PAHLXQLKHNUTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O3S/c1-4-21-18(28)13-9-16(31-12-13)24-20-23-15-5-6-27(14-10-22-26(2)11-14)17(15)19(25-20)30-8-7-29-3/h5-6,9-12H,4,7-8H2,1-3H3,(H,21,28)(H,23,24,25).
What are the key properties of N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide?
N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide has a molecular weight of 441.52 g/mol, XLogP of 2.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide is sourced from PubChem (CID 135129190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).