6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide

C23H26ClN5O — CID 147548402

IUPAC6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc(N)c1Cl)c1ccc(Cc2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C23H26ClN5O/c1-14(29-22(30)20-19(24)21(25)28-13-27-20)16-7-10-18(26-12-16)11-15-5-8-17(9-6-15)23(2,3)4/h5-10,12-14H,11H2,1-4H3,(H,29,30)(H2,25,27,28)
InChIKeyFQHBPOYVAIRURH-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.49
Rot. Bonds5

About 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide

6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide (PubChem CID 147548402) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide
PubChem CID147548402
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide
SMILESCC(NC(=O)c1ncnc(N)c1Cl)c1ccc(Cc2ccc(C(C)(C)C)cc2)nc1
InChIInChI=1S/C23H26ClN5O/c1-14(29-22(30)20-19(24)21(25)28-13-27-20)16-7-10-18(26-12-16)11-15-5-8-17(9-6-15)23(2,3)4/h5-10,12-14H,11H2,1-4H3,(H,29,30)(H2,25,27,28)
InChIKeyFQHBPOYVAIRURH-UHFFFAOYSA-N
XLogP4.49
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide 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 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide?
The IUPAC name of 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide (CID 147548402) is 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide.
What is the SMILES notation for 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide?
The canonical SMILES for 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide is CC(NC(=O)c1ncnc(N)c1Cl)c1ccc(Cc2ccc(C(C)(C)C)cc2)nc1.
What is the InChIKey of 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide?
The InChIKey is FQHBPOYVAIRURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-14(29-22(30)20-19(24)21(25)28-13-27-20)16-7-10-18(26-12-16)11-15-5-8-17(9-6-15)23(2,3)4/h5-10,12-14H,11H2,1-4H3,(H,29,30)(H2,25,27,28).
What are the key properties of 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide?
6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide has a molecular weight of 423.95 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1-[6-[(4-tert-butylphenyl)methyl]-3-pyridinyl]ethyl]-5-chloropyrimidine-4-carboxamide is sourced from PubChem (CID 147548402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).