N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide

C29H34N6O — CID 68707253

IUPACN-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide
SMILESCc1ccc(-c2ccc3c(-c4cncnc4)nn(CC(=O)NCCNCC4CCCCC4)c3c2)cc1
InChIInChI=1S/C29H34N6O/c1-21-7-9-23(10-8-21)24-11-12-26-27(15-24)35(34-29(26)25-17-31-20-32-18-25)19-28(36)33-14-13-30-16-22-5-3-2-4-6-22/h7-12,15,17-18,20,22,30H,2-6,13-14,16,19H2,1H3,(H,33,36)
InChIKeyVJXCVRKJJQPXBP-UHFFFAOYSA-N
MW482.63 g/mol
LogP4.75
Rot. Bonds9

About N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide

N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide (PubChem CID 68707253) has the molecular formula C29H34N6O and a molecular weight of 482.63 g/mol. Its IUPAC name is N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide
PubChem CID68707253
Molecular FormulaC29H34N6O
Molecular Weight482.63 g/mol
Exact Mass482.28
IUPAC NameN-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide
SMILESCc1ccc(-c2ccc3c(-c4cncnc4)nn(CC(=O)NCCNCC4CCCCC4)c3c2)cc1
InChIInChI=1S/C29H34N6O/c1-21-7-9-23(10-8-21)24-11-12-26-27(15-24)35(34-29(26)25-17-31-20-32-18-25)19-28(36)33-14-13-30-16-22-5-3-2-4-6-22/h7-12,15,17-18,20,22,30H,2-6,13-14,16,19H2,1H3,(H,33,36)
InChIKeyVJXCVRKJJQPXBP-UHFFFAOYSA-N
XLogP4.75
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.63
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide?
The IUPAC name of N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide (CID 68707253) is N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide is Cc1ccc(-c2ccc3c(-c4cncnc4)nn(CC(=O)NCCNCC4CCCCC4)c3c2)cc1.
What is the InChIKey of N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide?
The InChIKey is VJXCVRKJJQPXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O/c1-21-7-9-23(10-8-21)24-11-12-26-27(15-24)35(34-29(26)25-17-31-20-32-18-25)19-28(36)33-14-13-30-16-22-5-3-2-4-6-22/h7-12,15,17-18,20,22,30H,2-6,13-14,16,19H2,1H3,(H,33,36).
What are the key properties of N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide?
N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide has a molecular weight of 482.63 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylmethylamino)ethyl]-2-[6-(4-methylphenyl)-3-pyrimidin-5-ylindazol-1-yl]acetamide is sourced from PubChem (CID 68707253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).