2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide

C27H30BrN5O2 — CID 90733195

IUPAC2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide
SMILESCCON(C)C(=O)CC1CCC(c2nc3c(-c4ccc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C27H30BrN5O2/c1-3-35-32(2)23(34)14-17-8-10-19(11-9-17)25-24(28)26(29)33-27(31-25)22(16-30-33)21-13-12-18-6-4-5-7-20(18)15-21/h4-7,12-13,15-17,19H,3,8-11,14,29H2,1-2H3
InChIKeyTWVNAYQPDWCFHM-UHFFFAOYSA-N
MW536.47 g/mol
LogP5.97
Rot. Bonds6

About 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide

2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide (PubChem CID 90733195) has the molecular formula C27H30BrN5O2 and a molecular weight of 536.47 g/mol. Its IUPAC name is 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide
PubChem CID90733195
Molecular FormulaC27H30BrN5O2
Molecular Weight536.47 g/mol
Exact Mass535.16
IUPAC Name2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide
SMILESCCON(C)C(=O)CC1CCC(c2nc3c(-c4ccc5ccccc5c4)cnn3c(N)c2Br)CC1
InChIInChI=1S/C27H30BrN5O2/c1-3-35-32(2)23(34)14-17-8-10-19(11-9-17)25-24(28)26(29)33-27(31-25)22(16-30-33)21-13-12-18-6-4-5-7-20(18)15-21/h4-7,12-13,15-17,19H,3,8-11,14,29H2,1-2H3
InChIKeyTWVNAYQPDWCFHM-UHFFFAOYSA-N
XLogP5.97
TPSA85.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.47
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide?
The IUPAC name of 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide (CID 90733195) is 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide.
What is the SMILES notation for 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide?
The canonical SMILES for 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide is CCON(C)C(=O)CC1CCC(c2nc3c(-c4ccc5ccccc5c4)cnn3c(N)c2Br)CC1.
What is the InChIKey of 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide?
The InChIKey is TWVNAYQPDWCFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrN5O2/c1-3-35-32(2)23(34)14-17-8-10-19(11-9-17)25-24(28)26(29)33-27(31-25)22(16-30-33)21-13-12-18-6-4-5-7-20(18)15-21/h4-7,12-13,15-17,19H,3,8-11,14,29H2,1-2H3.
What are the key properties of 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide?
2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide has a molecular weight of 536.47 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-amino-6-bromo-3-naphthalen-2-ylpyrazolo[1,5-a]pyrimidin-5-yl)cyclohexyl]-N-ethoxy-N-methylacetamide is sourced from PubChem (CID 90733195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).