4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide

C30H30ClN5O — CID 122534353

IUPAC4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide
SMILESNc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1
InChIInChI=1S/C30H30ClN5O/c31-25-16-33-28(34-26(25)24-10-7-20-3-1-2-4-23(20)24)36-30-14-18-11-19(15-30)13-29(12-18,17-30)35-27(37)21-5-8-22(32)9-6-21/h1-6,8-10,16,18-19H,7,11-15,17,32H2,(H,35,37)(H,33,34,36)
InChIKeyNTCRGKZGWDQVCQ-UHFFFAOYSA-N
MW512.06 g/mol
LogP5.63
Rot. Bonds5

About 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide

4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide (PubChem CID 122534353) has the molecular formula C30H30ClN5O and a molecular weight of 512.06 g/mol. Its IUPAC name is 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide.

Molecular Properties

Compound Name4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide
PubChem CID122534353
Molecular FormulaC30H30ClN5O
Molecular Weight512.06 g/mol
Exact Mass511.21
IUPAC Name4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide
SMILESNc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1
InChIInChI=1S/C30H30ClN5O/c31-25-16-33-28(34-26(25)24-10-7-20-3-1-2-4-23(20)24)36-30-14-18-11-19(15-30)13-29(12-18,17-30)35-27(37)21-5-8-22(32)9-6-21/h1-6,8-10,16,18-19H,7,11-15,17,32H2,(H,35,37)(H,33,34,36)
InChIKeyNTCRGKZGWDQVCQ-UHFFFAOYSA-N
XLogP5.63
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.06
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide?
The IUPAC name of 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide (CID 122534353) is 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide.
What is the SMILES notation for 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide?
The canonical SMILES for 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide is Nc1ccc(C(=O)NC23CC4CC(C2)CC(Nc2ncc(Cl)c(C5=CCc6ccccc65)n2)(C4)C3)cc1.
What is the InChIKey of 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide?
The InChIKey is NTCRGKZGWDQVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O/c31-25-16-33-28(34-26(25)24-10-7-20-3-1-2-4-23(20)24)36-30-14-18-11-19(15-30)13-29(12-18,17-30)35-27(37)21-5-8-22(32)9-6-21/h1-6,8-10,16,18-19H,7,11-15,17,32H2,(H,35,37)(H,33,34,36).
What are the key properties of 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide?
4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide has a molecular weight of 512.06 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-[[5-chloro-4-(3H-inden-1-yl)pyrimidin-2-yl]amino]-1-adamantyl]benzamide is sourced from PubChem (CID 122534353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).