3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

C25H28N6O4 — CID 121353375

IUPAC3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccn(C)c4)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C25H28N6O4/c1-26-23(32)15-4-5-19(20(12-15)33-3)28-25-29-22-21(18(13-27-22)16-6-9-31(2)14-16)24(30-25)35-17-7-10-34-11-8-17/h4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,26,32)(H2,27,28,29,30)
InChIKeyWGFVZXSEBVHELJ-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.63
Rot. Bonds7

About 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide

3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide (PubChem CID 121353375) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
PubChem CID121353375
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccn(C)c4)c[nH]c3n2)c(OC)c1
InChIInChI=1S/C25H28N6O4/c1-26-23(32)15-4-5-19(20(12-15)33-3)28-25-29-22-21(18(13-27-22)16-6-9-31(2)14-16)24(30-25)35-17-7-10-34-11-8-17/h4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,26,32)(H2,27,28,29,30)
InChIKeyWGFVZXSEBVHELJ-UHFFFAOYSA-N
XLogP3.63
TPSA115.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 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) is 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is CNC(=O)c1ccc(Nc2nc(OC3CCOCC3)c3c(-c4ccn(C)c4)c[nH]c3n2)c(OC)c1.
What is the InChIKey of 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
The InChIKey is WGFVZXSEBVHELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-26-23(32)15-4-5-19(20(12-15)33-3)28-25-29-22-21(18(13-27-22)16-6-9-31(2)14-16)24(30-25)35-17-7-10-34-11-8-17/h4-6,9,12-14,17H,7-8,10-11H2,1-3H3,(H,26,32)(H2,27,28,29,30).
What are the key properties of 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide?
3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide has a molecular weight of 476.54 g/mol, XLogP of 3.63, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-methyl-4-[[5-(1-methylpyrrol-3-yl)-4-(oxan-4-yloxy)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 121353375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).