4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide

C26H25ClN6O — CID 118025260

IUPAC4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide
SMILESNc1ccc(C(=O)NC23CCCC(Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)(C2)C3)cc1
InChIInChI=1S/C26H25ClN6O/c27-20-13-30-24(31-22(20)19-12-29-21-5-2-1-4-18(19)21)33-26-11-3-10-25(14-26,15-26)32-23(34)16-6-8-17(28)9-7-16/h1-2,4-9,12-13,29H,3,10-11,14-15,28H2,(H,32,34)(H,30,31,33)
InChIKeyZTXOOBWQLUXXDV-UHFFFAOYSA-N
MW472.98 g/mol
LogP5.16
Rot. Bonds5

About 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide

4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide (PubChem CID 118025260) has the molecular formula C26H25ClN6O and a molecular weight of 472.98 g/mol. Its IUPAC name is 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide
PubChem CID118025260
Molecular FormulaC26H25ClN6O
Molecular Weight472.98 g/mol
Exact Mass472.18
IUPAC Name4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide
SMILESNc1ccc(C(=O)NC23CCCC(Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)(C2)C3)cc1
InChIInChI=1S/C26H25ClN6O/c27-20-13-30-24(31-22(20)19-12-29-21-5-2-1-4-18(19)21)33-26-11-3-10-25(14-26,15-26)32-23(34)16-6-8-17(28)9-7-16/h1-2,4-9,12-13,29H,3,10-11,14-15,28H2,(H,32,34)(H,30,31,33)
InChIKeyZTXOOBWQLUXXDV-UHFFFAOYSA-N
XLogP5.16
TPSA108.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.98
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide?
The IUPAC name of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide (CID 118025260) is 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide.
What is the SMILES notation for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide?
The canonical SMILES for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide is Nc1ccc(C(=O)NC23CCCC(Nc4ncc(Cl)c(-c5c[nH]c6ccccc56)n4)(C2)C3)cc1.
What is the InChIKey of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide?
The InChIKey is ZTXOOBWQLUXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN6O/c27-20-13-30-24(31-22(20)19-12-29-21-5-2-1-4-18(19)21)33-26-11-3-10-25(14-26,15-26)32-23(34)16-6-8-17(28)9-7-16/h1-2,4-9,12-13,29H,3,10-11,14-15,28H2,(H,32,34)(H,30,31,33).
What are the key properties of 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide?
4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide has a molecular weight of 472.98 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-1-bicyclo[3.1.1]heptanyl]benzamide is sourced from PubChem (CID 118025260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).