4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

C25H28N6O2 — CID 58367916

IUPAC4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC(C)C)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C25H28N6O2/c1-15(2)28-24(32)17-6-7-23(33-5)21(12-17)30-25-27-11-9-20(29-25)19-14-31(16(3)4)22-13-26-10-8-18(19)22/h6-16H,1-5H3,(H,28,32)(H,27,29,30)
InChIKeyMPSDMNKVFKTNLM-UHFFFAOYSA-N
MW444.54 g/mol
LogP4.96
Rot. Bonds7

About 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide

4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367916) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367916
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NC(C)C)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C25H28N6O2/c1-15(2)28-24(32)17-6-7-23(33-5)21(12-17)30-25-27-11-9-20(29-25)19-14-31(16(3)4)22-13-26-10-8-18(19)22/h6-16H,1-5H3,(H,28,32)(H,27,29,30)
InChIKeyMPSDMNKVFKTNLM-UHFFFAOYSA-N
XLogP4.96
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367916) is 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NC(C)C)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is MPSDMNKVFKTNLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15(2)28-24(32)17-6-7-23(33-5)21(12-17)30-25-27-11-9-20(29-25)19-14-31(16(3)4)22-13-26-10-8-18(19)22/h6-16H,1-5H3,(H,28,32)(H,27,29,30).
What are the key properties of 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 444.54 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-propan-2-yl-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).