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

C26H31N7O3S — CID 157318682

IUPACN-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
SMILESCN1CCC(NC(=O)c2cc(Cc3nc(O[C@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)cs2)CC1
InChIInChI=1S/C26H31N7O3S/c1-31-7-3-18(4-8-31)28-25(34)22-11-17(16-37-22)12-23-29-21-5-9-33(19-13-27-32(2)14-19)24(21)26(30-23)36-20-6-10-35-15-20/h5,9,11,13-14,16,18,20H,3-4,6-8,10,12,15H2,1-2H3,(H,28,34)/t20-/m0/s1
InChIKeyFELJQJGGWYHKAH-FQEVSTJZSA-N
MW521.65 g/mol
LogP2.80
Rot. Bonds7

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

N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide (PubChem CID 157318682) has the molecular formula C26H31N7O3S and a molecular weight of 521.65 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
PubChem CID157318682
Molecular FormulaC26H31N7O3S
Molecular Weight521.65 g/mol
Exact Mass521.22
IUPAC NameN-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide
SMILESCN1CCC(NC(=O)c2cc(Cc3nc(O[C@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)cs2)CC1
InChIInChI=1S/C26H31N7O3S/c1-31-7-3-18(4-8-31)28-25(34)22-11-17(16-37-22)12-23-29-21-5-9-33(19-13-27-32(2)14-19)24(21)26(30-23)36-20-6-10-35-15-20/h5,9,11,13-14,16,18,20H,3-4,6-8,10,12,15H2,1-2H3,(H,28,34)/t20-/m0/s1
InChIKeyFELJQJGGWYHKAH-FQEVSTJZSA-N
XLogP2.80
TPSA99.33 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.65
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Related Compounds

US10100058, Example 348
CID 134539892
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 343
CID 134539500
US10100058, Example 352
CID 134539721
US10100058, Example 344
CID 134539887
US10100058, Example 347
CID 134539943

Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide (CID 157318682) is N-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-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-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide is CN1CCC(NC(=O)c2cc(Cc3nc(O[C@H]4CCOC4)c4c(ccn4-c4cnn(C)c4)n3)cs2)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)-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 FELJQJGGWYHKAH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H31N7O3S/c1-31-7-3-18(4-8-31)28-25(34)22-11-17(16-37-22)12-23-29-21-5-9-33(19-13-27-32(2)14-19)24(21)26(30-23)36-20-6-10-35-15-20/h5,9,11,13-14,16,18,20H,3-4,6-8,10,12,15H2,1-2H3,(H,28,34)/t20-/m0/s1.
What are the key properties of N-(1-methylpiperidin-4-yl)-4-[[5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxypyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-2-carboxamide?
N-(1-methylpiperidin-4-yl)-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 521.65 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)-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 157318682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).