methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C28H26N6O3 — CID 146569616

IUPACmethyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4[C@H]5COC[C@@H]45)c4ncccc34)nc12
InChIInChI=1S/C28H26N6O3/c1-32(13-17-7-4-3-5-8-17)24-11-23(31-27-19(28(35)36-2)12-30-34(24)27)20-14-33(25-21-15-37-16-22(21)25)26-18(20)9-6-10-29-26/h3-12,14,21-22,25H,13,15-16H2,1-2H3/t21-,22+,25?
InChIKeyUGPUIBSBRPYCNG-OFFJZUQKSA-N
MW494.56 g/mol
LogP3.99
Rot. Bonds6

About methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 146569616) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID146569616
Molecular FormulaC28H26N6O3
Molecular Weight494.56 g/mol
Exact Mass494.21
IUPAC Namemethyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4[C@H]5COC[C@@H]45)c4ncccc34)nc12
InChIInChI=1S/C28H26N6O3/c1-32(13-17-7-4-3-5-8-17)24-11-23(31-27-19(28(35)36-2)12-30-34(24)27)20-14-33(25-21-15-37-16-22(21)25)26-18(20)9-6-10-29-26/h3-12,14,21-22,25H,13,15-16H2,1-2H3/t21-,22+,25?
InChIKeyUGPUIBSBRPYCNG-OFFJZUQKSA-N
XLogP3.99
TPSA86.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 146569616) is methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2c(N(C)Cc3ccccc3)cc(-c3cn(C4[C@H]5COC[C@@H]45)c4ncccc34)nc12.
What is the InChIKey of methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is UGPUIBSBRPYCNG-OFFJZUQKSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-32(13-17-7-4-3-5-8-17)24-11-23(31-27-19(28(35)36-2)12-30-34(24)27)20-14-33(25-21-15-37-16-22(21)25)26-18(20)9-6-10-29-26/h3-12,14,21-22,25H,13,15-16H2,1-2H3/t21-,22+,25?.
What are the key properties of methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 494.56 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[benzyl(methyl)amino]-5-[1-[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]pyrrolo[2,3-b]pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 146569616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).