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

C23H25FN6O3S — CID 157391458

IUPACN-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
SMILESCn1cc(-n2ccc3nc(Cc4cc(C(=O)NCCF)cs4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C23H25FN6O3S/c1-29-13-16(12-26-29)30-7-2-19-21(30)23(33-17-3-8-32-9-4-17)28-20(27-19)11-18-10-15(14-34-18)22(31)25-6-5-24/h2,7,10,12-14,17H,3-6,8-9,11H2,1H3,(H,25,31)
InChIKeyWEPLWNOSLBMHJZ-UHFFFAOYSA-N
MW484.56 g/mol
LogP3.06
Rot. Bonds8

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

N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 157391458) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
PubChem CID157391458
Molecular FormulaC23H25FN6O3S
Molecular Weight484.56 g/mol
Exact Mass484.17
IUPAC NameN-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
SMILESCn1cc(-n2ccc3nc(Cc4cc(C(=O)NCCF)cs4)nc(OC4CCOCC4)c32)cn1
InChIInChI=1S/C23H25FN6O3S/c1-29-13-16(12-26-29)30-7-2-19-21(30)23(33-17-3-8-32-9-4-17)28-20(27-19)11-18-10-15(14-34-18)22(31)25-6-5-24/h2,7,10,12-14,17H,3-6,8-9,11H2,1H3,(H,25,31)
InChIKeyWEPLWNOSLBMHJZ-UHFFFAOYSA-N
XLogP3.06
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide with MolForge

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Related Compounds

N-[3-fluoro-4-[5-methyl-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrrolo[2,1-f][1,2,4]triazin-4-yl]oxyphenyl]thiophene-2-carboxamide
CID 11670702
9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-({(3S)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90166692
[4-[8-(1-Ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxythiophen-2-yl]-morpholin-4-ylmethanone
CID 155510991
5-methyl-N-[(1-methylimidazol-4-yl)methyl]-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 58413360
US10100058, Example 210
CID 134539747
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 352
CID 134539721

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (CID 157391458) is N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is Cn1cc(-n2ccc3nc(Cc4cc(C(=O)NCCF)cs4)nc(OC4CCOCC4)c32)cn1.
What is the InChIKey of N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is WEPLWNOSLBMHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-29-13-16(12-26-29)30-7-2-19-21(30)23(33-17-3-8-32-9-4-17)28-20(27-19)11-18-10-15(14-34-18)22(31)25-6-5-24/h2,7,10,12-14,17H,3-6,8-9,11H2,1H3,(H,25,31).
What are the key properties of N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 3.06, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is sourced from PubChem (CID 157391458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).