N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide

C22H24N6O3S — CID 149060729

IUPACN-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
SMILESCCNC(=O)c1csc(Cc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C22H24N6O3S/c1-3-23-21(29)14-8-17(32-13-14)9-19-25-18-4-6-28(15-10-24-27(2)11-15)20(18)22(26-19)31-16-5-7-30-12-16/h4,6,8,10-11,13,16H,3,5,7,9,12H2,1-2H3,(H,23,29)/t16-/m1/s1
InChIKeyQLUNPTBRZZRPHH-MRXNPFEDSA-N
MW452.54 g/mol
LogP2.72
Rot. Bonds7

About N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide

N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 149060729) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
PubChem CID149060729
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC NameN-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
SMILESCCNC(=O)c1csc(Cc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C22H24N6O3S/c1-3-23-21(29)14-8-17(32-13-14)9-19-25-18-4-6-28(15-10-24-27(2)11-15)20(18)22(26-19)31-16-5-7-30-12-16/h4,6,8,10-11,13,16H,3,5,7,9,12H2,1-2H3,(H,23,29)/t16-/m1/s1
InChIKeyQLUNPTBRZZRPHH-MRXNPFEDSA-N
XLogP2.72
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.54
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide with MolForge

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Related Compounds

[4-[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone
CID 155510991
N-(2,2-difluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129300
N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129301
N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 154827166
5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-N-(2,2,2-trifluoroethyl)thiophene-3-carboxamide
CID 154827167
N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-2-carboxamide
CID 154827185
US10100058, Example 343
CID 134539500
US10100058, Example 344
CID 134539887
US10100058, Example 346
CID 134539722
US10100058, Example 345
CID 134539968
2-methyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-3H-isoindol-1-one
CID 135129124
5-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroisoindol-1-one
CID 135129126

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (CID 149060729) is N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is CCNC(=O)c1csc(Cc2nc(O[C@@H]3CCOC3)c3c(ccn3-c3cnn(C)c3)n2)c1.
What is the InChIKey of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is QLUNPTBRZZRPHH-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-3-23-21(29)14-8-17(32-13-14)9-19-25-18-4-6-28(15-10-24-27(2)11-15)20(18)22(26-19)31-16-5-7-30-12-16/h4,6,8,10-11,13,16H,3,5,7,9,12H2,1-2H3,(H,23,29)/t16-/m1/s1.
What are the key properties of N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-[[5-(1-methylpyrazol-4-yl)-4-[(3R)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 149060729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).