3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

C25H26N6O3 — CID 121353365

IUPAC3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESC=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC)c23)cc1
InChIInChI=1S/C25H26N6O3/c1-14(26-2)15-6-8-16(9-7-15)18-13-28-22-21(18)24(34-5)31-25(30-22)29-19-11-10-17(23(32)27-3)12-20(19)33-4/h6-13,26H,1H2,2-5H3,(H,27,32)(H2,28,29,30,31)
InChIKeyUGBRFCUYKVPTPG-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.94
Rot. Bonds8

About 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide

3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 121353365) has the molecular formula C25H26N6O3 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID121353365
Molecular FormulaC25H26N6O3
Molecular Weight458.52 g/mol
Exact Mass458.21
IUPAC Name3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESC=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC)c23)cc1
InChIInChI=1S/C25H26N6O3/c1-14(26-2)15-6-8-16(9-7-15)18-13-28-22-21(18)24(34-5)31-25(30-22)29-19-11-10-17(23(32)27-3)12-20(19)33-4/h6-13,26H,1H2,2-5H3,(H,27,32)(H2,28,29,30,31)
InChIKeyUGBRFCUYKVPTPG-UHFFFAOYSA-N
XLogP3.94
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[4-cyclopentyloxy-5-[4-(methyl-methylidene-oxo-λ6-sulfanyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 158342182
4-[[4-cyclopentyloxy-5-[4-(1H-imidazol-5-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 121353626
3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 121353375
4-[[4-cyclopropyloxy-5-(1-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 136980190
3-methoxy-N-methyl-4-[[5-(1-methylpyrazol-3-yl)-4-propan-2-yloxy-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
CID 136980191
4-[[4-butan-2-yloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-methylbenzamide
CID 118644063
4-[[4-cyclobutyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;4-[[4-cyclopentyloxy-5-[4-(1H-pyrrol-2-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide;3-methoxy-4-[[5-[4-(methylcarbamoyl)phenyl]-4-(oxetan-3-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(oxetan-3-yl)benzamide
CID 161108983
aziridin-1-yl-[4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;4-cyclopentyloxy-5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine;4-[[4-(4-hydroxy-4-methylcyclohexyl)oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(oxetan-3-yl)benzamide;5-[4-[1-(methylamino)ethenyl]phenyl]-N-(2-methylpyrazol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 157414002
methyl 4-[[4-cyclopentyloxy-5-(4-hydroxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methylbenzoate
CID 122676895
aziridin-1-yl-[4-[[4-cyclopentyloxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxyphenyl]methanone;molecular hydrogen
CID 144671699
4-[[4-[(1S)-3-[(1S)-1-hydroxyethyl]cyclohexyl]oxy-5-(2-methyl-1,3-benzoxazol-6-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 129263043
2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]-4-[(3S)-oxolan-3-yl]oxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142416396

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 121353365) is 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is C=C(NC)c1ccc(-c2c[nH]c3nc(Nc4ccc(C(=O)NC)cc4OC)nc(OC)c23)cc1.
What is the InChIKey of 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is UGBRFCUYKVPTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3/c1-14(26-2)15-6-8-16(9-7-15)18-13-28-22-21(18)24(34-5)31-25(30-22)29-19-11-10-17(23(32)27-3)12-20(19)33-4/h6-13,26H,1H2,2-5H3,(H,27,32)(H2,28,29,30,31).
What are the key properties of 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide?
3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 458.52 g/mol, XLogP of 3.94, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-[[4-methoxy-5-[4-[1-(methylamino)ethenyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121353365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).