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

C23H26N6O3S — CID 157287330

IUPACN,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
SMILESCN(C)C(=O)c1csc(Cc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C23H26N6O3S/c1-27(2)23(30)15-10-18(33-14-15)11-20-25-19-4-7-29(16-12-24-28(3)13-16)21(19)22(26-20)32-17-5-8-31-9-6-17/h4,7,10,12-14,17H,5-6,8-9,11H2,1-3H3
InChIKeyBAJSGVMMMKKPGN-UHFFFAOYSA-N
MW466.57 g/mol
LogP3.07
Rot. Bonds6

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

N,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (PubChem CID 157287330) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is N,N-dimethyl-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,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
PubChem CID157287330
Molecular FormulaC23H26N6O3S
Molecular Weight466.57 g/mol
Exact Mass466.18
IUPAC NameN,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide
SMILESCN(C)C(=O)c1csc(Cc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1
InChIInChI=1S/C23H26N6O3S/c1-27(2)23(30)15-10-18(33-14-15)11-20-25-19-4-7-29(16-12-24-28(3)13-16)21(19)22(26-20)32-17-5-8-31-9-6-17/h4,7,10,12-14,17H,5-6,8-9,11H2,1-3H3
InChIKeyBAJSGVMMMKKPGN-UHFFFAOYSA-N
XLogP3.07
TPSA87.30 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

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
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
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-({(3S)-1-[(2-methylpyridin-4-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 118556959
US10526336, Example 98
CID 121439328
US10526336, Example 99
CID 121439373
N-ethyl-5-[[4-(2-methoxyethoxy)-5-(1-methylpyrazol-4-yl)pyrrolo[3,2-d]pyrimidin-2-yl]amino]thiophene-3-carboxamide
CID 135129190
5-(1-methylpyrazol-4-yl)-4-[(3S)-oxolan-3-yl]oxy-N-thiophen-3-ylpyrrolo[3,2-d]pyrimidin-2-amine
CID 135129199

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide (CID 157287330) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide is CN(C)C(=O)c1csc(Cc2nc(OC3CCOCC3)c3c(ccn3-c3cnn(C)c3)n2)c1.
What is the InChIKey of N,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
The InChIKey is BAJSGVMMMKKPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-27(2)23(30)15-10-18(33-14-15)11-20-25-19-4-7-29(16-12-24-28(3)13-16)21(19)22(26-20)32-17-5-8-31-9-6-17/h4,7,10,12-14,17H,5-6,8-9,11H2,1-3H3.
What are the key properties of N,N-dimethyl-5-[[5-(1-methylpyrazol-4-yl)-4-(oxan-4-yloxy)pyrrolo[3,2-d]pyrimidin-2-yl]methyl]thiophene-3-carboxamide?
N,N-dimethyl-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 466.57 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 157287330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).