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

C26H29N7O3 — CID 58367933

IUPACN-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCCNC(C)=O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C26H29N7O3/c1-16(2)33-15-20(19-7-9-27-14-23(19)33)21-8-10-30-26(31-21)32-22-13-18(5-6-24(22)36-4)25(35)29-12-11-28-17(3)34/h5-10,13-16H,11-12H2,1-4H3,(H,28,34)(H,29,35)(H,30,31,32)
InChIKeyHLSTXVYIJTWXOA-UHFFFAOYSA-N
MW487.56 g/mol
LogP3.69
Rot. Bonds9

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

N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (PubChem CID 58367933) has the molecular formula C26H29N7O3 and a molecular weight of 487.56 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
PubChem CID58367933
Molecular FormulaC26H29N7O3
Molecular Weight487.56 g/mol
Exact Mass487.23
IUPAC NameN-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide
SMILESCOc1ccc(C(=O)NCCNC(C)=O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1
InChIInChI=1S/C26H29N7O3/c1-16(2)33-15-20(19-7-9-27-14-23(19)33)21-8-10-30-26(31-21)32-22-13-18(5-6-24(22)36-4)25(35)29-12-11-28-17(3)34/h5-10,13-16H,11-12H2,1-4H3,(H,28,34)(H,29,35)(H,30,31,32)
InChIKeyHLSTXVYIJTWXOA-UHFFFAOYSA-N
XLogP3.69
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide (CID 58367933) is N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is COc1ccc(C(=O)NCCNC(C)=O)cc1Nc1nccc(-c2cn(C(C)C)c3cnccc23)n1.
What is the InChIKey of N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
The InChIKey is HLSTXVYIJTWXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O3/c1-16(2)33-15-20(19-7-9-27-14-23(19)33)21-8-10-30-26(31-21)32-22-13-18(5-6-24(22)36-4)25(35)29-12-11-28-17(3)34/h5-10,13-16H,11-12H2,1-4H3,(H,28,34)(H,29,35)(H,30,31,32).
What are the key properties of N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide?
N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 487.56 g/mol, XLogP of 3.69, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-methoxy-3-[[4-(1-propan-2-ylpyrrolo[2,3-c]pyridin-3-yl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 58367933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).