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

C22H23FN6O3S — CID 157237926

IUPACN-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
SMILESCn1cc(-n2ccc3nc(Cc4csc(C(=O)NCCF)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H23FN6O3S/c1-28-11-15(10-25-28)29-6-2-17-20(29)22(32-16-3-7-31-12-16)27-19(26-17)9-14-8-18(33-13-14)21(30)24-5-4-23/h2,6,8,10-11,13,16H,3-5,7,9,12H2,1H3,(H,24,30)/t16-/m0/s1
InChIKeyAUVZYSOYPFJGDY-INIZCTEOSA-N
MW470.53 g/mol
LogP2.67
Rot. Bonds8

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

N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 157237926) has the molecular formula C22H23FN6O3S and a molecular weight of 470.53 g/mol. Its IUPAC name is N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
PubChem CID157237926
Molecular FormulaC22H23FN6O3S
Molecular Weight470.53 g/mol
Exact Mass470.15
IUPAC NameN-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
SMILESCn1cc(-n2ccc3nc(Cc4csc(C(=O)NCCF)c4)nc(O[C@H]4CCOC4)c32)cn1
InChIInChI=1S/C22H23FN6O3S/c1-28-11-15(10-25-28)29-6-2-17-20(29)22(32-16-3-7-31-12-16)27-19(26-17)9-14-8-18(33-13-14)21(30)24-5-4-23/h2,6,8,10-11,13,16H,3-5,7,9,12H2,1H3,(H,24,30)/t16-/m0/s1
InChIKeyAUVZYSOYPFJGDY-INIZCTEOSA-N
XLogP2.67
TPSA96.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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
[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 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
N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129190

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide (CID 157237926) is N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide is Cn1cc(-n2ccc3nc(Cc4csc(C(=O)NCCF)c4)nc(O[C@H]4CCOC4)c32)cn1.
What is the InChIKey of N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?
The InChIKey is AUVZYSOYPFJGDY-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23FN6O3S/c1-28-11-15(10-25-28)29-6-2-17-20(29)22(32-16-3-7-31-12-16)27-19(26-17)9-14-8-18(33-13-14)21(30)24-5-4-23/h2,6,8,10-11,13,16H,3-5,7,9,12H2,1H3,(H,24,30)/t16-/m0/s1.
What are the key properties of N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?
N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide has a molecular weight of 470.53 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 157237926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).